#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003308.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003308 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 709 _journal_page_last 712 _publ_section_title ; Antifungal Compounds Isolated from New Zealand Flax: 7-Hydroxy-5-methoxy-6-methylphthalide and 4-Methoxycarbonyl-\b-orcinol ; _chemical_formula_moiety 'C10 H10 O4' _chemical_formula_sum 'C10 H10 O4' _chemical_formula_weight 194.2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 6.985(4) _cell_length_b 16.056(22) _cell_length_c 16.566(17) _cell_angle_alpha 81.92(10) _cell_angle_beta 85.05(7) _cell_angle_gamma 79.34(8) _cell_volume 1804(3) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.43 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 13.7 _exptl_absorpt_coefficient_mu 0.12 _cell_measurement_temperature 133 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad ? _exptl_crystal_colour 'light brown' _chemical_compound_source ; natural product isolated from the powdered roots of Phormium cookianum ; _diffrn_measurement_device 'Nicolet R3m' _diffrn_measurement_method '\w' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 4827 _reflns_number_total 4665 _reflns_number_observed 1653 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_theta_max 22.5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.051 _refine_ls_wR_factor_obs 0.111 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_number_reflns 1653 _refine_ls_number_parameters 628 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_weighting_scheme ; w = 1/[\s^2^(F~o~)^2^ + 0.0702P^2^] where P = (F~o~^2^ + 2F~o~^2^)/3 ; _refine_ls_shift/esd_max 0.20 _refine_diff_density_max 0.26 _refine_diff_density_min -0.26 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabC' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(11) .2639(11) .1136(5) .4837(5) .038(2) O(12) .2570(10) -.0265(5) .4972(4) .031(2) O(13) .2723(11) -.0630(5) .8595(4) .034(2) O(14) .2921(12) .1669(5) .6525(4) .033(2) C(11) .2666(17) .0464(7) .5289(7) .030(3) C(12) .2571(19) -.0971(8) .5645(7) .030(3) C(13) .2660(15) -.0578(7) .6393(7) .023(3) C(14) .2659(17) -.0926(7) .7206(7) .028(3) C(15) .2687(15) -.0362(7) .7789(7) .026(3) C(16) .2827(16) .0514(7) .7562(8) .026(3) C(17) .2868(15) .0809(7) .6744(7) .027(3) C(18) .2747(15) .0284(7) .6167(6) .022(3) C(19) .2590(24) -.1512(8) .8871(8) .052(5) C(110) .2868(19) .1069(8) .8206(8) .034(4) O(21) .8158(11) -.6848(4) .9681(5) .038(2) O(22) .7724(11) -.6417(4) 1.0925(5) .037(2) O(23) .6960(12) -.2744(5) .9570(5) .045(2) O(24) .7989(14) -.5260(5) .8384(5) .044(3) C(21) .7870(17) -.6263(7) 1.0103(8) .033(3) C(22) .7374(20) -.5615(8) 1.1256(7) .033(3) C(23) .7367(16) -.4936(8) 1.0544(7) .029(3) C(24) .7134(18) -.4071(8) 1.0490(8) .038(4) C(25) .7180(17) -.3610(7) .9713(8) .033(3) C(26) .7435(16) -.3994(7) .9016(7) .028(3) C(27) .7720(17) -.4888(7) .9068(7) .029(3) C(28) .7649(15) -.5356(7) .9857(7) .025(3) C(29) .6786(21) -.2295(9) 1.0278(10) .051(4) C(210) .7529(21) -.3482(9) .8177(9) .043(4) O(31) .8650(12) .3167(5) .7807(5) .042(2) O(32) .8289(11) .2858(4) .6547(4) .032(2) O(33) .7670(11) -.0749(5) .7856(4) .032(2) O(34) .8274(12) .1633(5) .9073(5) .034(2) C(31) .8388(16) .2665(7) .7367(7) .028(3) C(32) .8017(18) .2092(8) .6203(7) .033(3) C(33) .7962(15) .1405(7) .6922(7) .025(3) C(34) .7796(15) .0567(7) .6951(7) .025(3) C(35) .7814(16) .0097(7) .7719(7) .027(3) C(36) .7892(16) .0457(7) .8444(7) .027(3) C(37) .8108(16) .1285(7) .8371(7) .028(3) C(38) .8143(16) .1783(7) .7613(7) .027(3) C(39) .7711(20) -.1159(8) .7143(8) .034(4) C(310) .7836(22) -.0076(9) .9275(8) .043(4) O(41) .3620(10) .2834(5) .5080(4) .034(2) O(42) .3932(10) .4219(5) .4867(4) .031(2) O(43) -.3180(11) .5225(4) .2968(4) .031(2) O(44) .0124(11) .2590(4) .4192(4) .030(2) C(41) .3015(7) .3574(8) .4771(6) .030(6) C(42) .2875(18) .5010(7) .4433(7) .029(3) C(43) .1230(16) .4750(6) .4092(6) .020(3) C(44) -.0258(18) .5231(7) .3651(7) .028(3) C(45) -.1625(16) .4809(7) .3404(6) .023(3) C(46) -.1547(16) .3916(7) .3587(6) .019(3) C(47) .0029(17) .3459(6) .4026(6) .026(3) C(48) .1367(16) .3879(6) .4287(6) .022(3) C(49) -.3461(20) .6140(8) .2800(8) .038(4) C(410) -.3019(19) .3466(8) .3317(8) .033(3) H(014) .2998(146) .1743(63) .6056(56) .016(17) H12A .1338(119) -.1210(49) .5557(47) .008(7) H12B .3690(123) -.1263(53) .5592(53) .008(7) H14 .2659(114) -.1525(52) .7414(48) .008(7) H19A .1397(165) -.1693(70) .8694(67) .053(8) H19B .2490(136) -.1429(60) .9608(64) .053(8) H19C .3385(172) -.1895(72) .8681(68) .053(8) H11A .1993(141) .0824(61) .8890(64) .053(8) H11B .2942(155) .1649(71) .7947(67) .053(8) H11C .4027(157) .1005(74) .8357(67) .053(8) H(024) .8166(147) -.5703(58) .8330(63) .016(17) H22A .8351(118) -.5555(51) 1.1625(50) .008(7) H22B .6055(115) -.5559(46) 1.1748(48) .008(7) H24 .7110(117) -.3781(51) 1.0960(51) .008(7) H29A .7830(156) -.2397(68) 1.0692(66) .053(8) H29B .6834(150) -.1657(69) .9940(65) .053(8) H29C .5583(165) -.2197(72) 1.0395(72) .053(8) H21A .6261(163) -.3115(66) .8132(64) .053(8) H21B .8475(159) -.3144(69) .8154(65) .053(8) H21C .7842(156) -.3788(67) .7715(67) .053(8) H(034) .8035(137) .2163(58) .8984(56) .016(17) H32A .6546(119) .2213(47) .5869(46) .008(7) H32B .8823(125) .2015(55) .5810(50) .008(7) H34 .7838(109) .0365(47) .6353(50) .008(7) H39A .6681(162) -.0888(68) .6768(64) .053(8) H39B .8977(157) -.1080(61) .6719(63) .053(8) H39C .7703(158) -.1692(71) .7361(67) .053(8) H31A .7528(155) .0226(65) .9799(66) .053(8) H31B .6686(162) -.0343(69) .9328(67) .053(8) H31C .8670(173) -.0456(71) .9179(73) .1053(8) H(044) .1281(129) .2340(56) .4477(52) .016(17) H42A .3867(120) .5228(49) .4031(48) .008(7) H42B .2444(113) .5443(51) .4884(49) .008(7) H44 -.0368(123) .5743(51) .3524(48) .008(7) H49A -.2252(161) .6337(67) .2531(65) .053(8) H49B -.3381(148) .6398(65) .3330(66) .053(8) H49C -.4514(155) .6303(62) .2418(63) .053(8) H41A -.4244(161) .3786(66) .3120(64) .053(8) H41B -.2463(158) .3123(69) .2913(66) .053(8) H41C -.3045(150) .2990(69) .3784(65) .053(8) _cod_database_code 2003308