#------------------------------------------------------------------------------ #$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100965.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100965 loop_ _publ_author_name 'Feeder, N.' 'Jones, W.' _publ_section_title ; Crystal structures and polymorphism in aliphatic p-amidobenzoic acids ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 541 _journal_page_last 546 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C11 H13 N O3' _chemical_formula_weight 207.23 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.98(2) _cell_angle_beta 94.48(5) _cell_angle_gamma 98.15(5) _cell_formula_units_Z 2 _cell_length_a 5.120(6) _cell_length_b 6.595(2) _cell_length_c 15.786(3) _cell_volume 515.0(6) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.091 _exptl_crystal_density_diffrn 1.34 _exptl_crystal_F_000 220 _[local]_cod_data_source_file hu0416.cif _[local]_cod_data_source_block hu0416b _cod_original_cell_volume 515 _cod_database_code 2100965 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1) .5045(8) -.3417(6) .7657(3) .045 O(8) .0744(7) -.3923(6) .7948(3) .059 O(71) .2875(7) .2903(6) .5189(3) .055 O(72) .6997(8) .4261(6) .5756(3) .054 C(1) .4916(10) -.1841(7) .7155(3) .040 C(2) .7107(10) -.0310(8) .7247(4) .045 C(3) .7126(10) .1247(8) .6771(4) .044 C(4) .4923(10) .1225(7) .6199(3) .038 C(5) .2746(10) -.0318(8) .6097(3) .045 C(6) .2737(10) -.1878(8) .6578(3) .043 C(7) .4952(10) .2927(7) .5680(3) .040 C(8) .2987(10) -.4332(8) .7993(3) .041 C(9) .3657(12) -.6106(9) .8443(4) .058 C(10) .1959(14) -.6482(10) .9140(4) .073 C(11) .2725(17) -.8297(11) .9540(5) .101 H(1N) .6944(8) -.3906(6) .7773(3) ? H(2) .8814(10) -.0325(8) .7692(4) ? H(3) .8830(10) .2461(8) .6844(4) ? H(5) .1051(10) -.0319(8) .5645(3) ? H(6) .1044(10) -.3103(8) .6501(3) ? H(91) .5698(12) -.5707(9) .8727(4) ? H(92) .3419(12) -.7533(9) .7958(4) ? H(101) .2218(14) -.5080(10) .9640(4) ? H(102) -.0094(14) -.6867(10) .8867(4) ? H(111) .1473(17) -.8544(11) 1.0043(5) ? H(112) .4775(17) -.7918(11) .9816(5) ? H(113) .2463(17) -.9704(11) .9043(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(8) N(1) C(1) 124.7(5) C(2) C(1) N(1) 117.2(5) C(6) C(1) N(1) 121.8(6) C(6) C(1) C(2) 121.0(6) C(3) C(2) C(1) 120.1(6) C(2) C(3) C(4) 118.9(6) C(5) C(4) C(7) 120.2(6) C(3) C(4) C(7) 118.7(5) C(3) C(4) C(5) 121.1(6) C(6) C(5) C(4) 119.8(6) C(5) C(6) C(1) 119.1(6) O(71) C(7) C(4) 117.1(5) O(72) C(7) C(4) 119.0(6) O(72) C(7) O(71) 123.9(6) O(8) C(8) N(1) 126.1(6) C(9) C(8) N(1) 113.4(5) C(9) C(8) O(8) 120.4(6) C(10) C(9) C(8) 114.1(6) C(9) C(10) C(11) 110.6(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.377(9) C(2) C(3) 1.382(9) C(3) C(4) 1.385(8) C(4) C(5) 1.376(9) C(5) C(6) 1.389(9) C(6) C(1) 1.378(9) C(7) C(4) 1.510(9) C(7) O(71) 1.263(8) C(7) O(72) 1.250(4) C(1) N(1) 1.428(8) C(8) N(1) 1.336(8) C(8) O(8) 1.216(8) C(8) C(9) 1.544(9) C(9) C(10) 1.490(10) C(10) C(11) 1.539(11) H(1N) N(1) 1.080 H(3) C(3) 1.080 H(6) C(6) 1.080 H(92) C(9) 1.080 H(102) C(10) 1.080 H(112) C(11) 1.080 H(2) C(2) 1.080 H(5) C(5) 1.080 H(91) C(9) 1.080 H(101) C(10) 1.080 H(111) C(11) 1.080 H(113) C(11) 1.080