#------------------------------------------------------------------------------
#$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003348.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_2003348
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	666
_journal_page_last    	670
_publ_section_title
;
Two Steroidal Epimers, 5\b,17\a-Pregna-20-yn[3,4-c][1,2,5]oxadiazol-
17-ol (the 5\b Epimer) and 5\a,17\a-Pregna-20-yn[3,4-c][1,2,5]oxadiazol-
17-ol (the 5\a Epimer)
;
_chemical_formula_moiety    	'C21 H28 N2 O2'
_chemical_formula_sum    	'C21 H28 N2 O2'
_chemical_formula_weight    	340.46
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	11.949(1)
_cell_length_b    	13.284(1)
_cell_length_c    	11.504(1)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1826.0(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.238
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	0
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.59
_cell_measurement_temperature    	296
_exptl_crystal_description    	'prisms'
_exptl_crystal_size_max    	0.22
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.18
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'yellow'
_chemical_compound_source    	'acetone recrystallization'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	7632
_reflns_number_total    	3430
_reflns_number_observed    	3257
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.042
_diffrn_reflns_theta_max    	70
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	16
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	'0.042 (all data 0.044)'
_refine_ls_wR_factor_obs    	'0.050 (all data 0.053)'
_refine_ls_goodness_of_fit_obs    	'not calculated'
_refine_ls_number_reflns    	3257
_refine_ls_number_parameters    	260
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1.00/[\s^2^(F) + 0.005596F^2^]'
_refine_ls_shift/esd_max    	0.579
_refine_diff_density_max    	0.33
_refine_diff_density_min    	-0.31
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV and SHELX76 (Sheldrick, 1976)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C1 .3799(2) .4357(1) -.0675(1) .0498(3)
    C2 .3493(2) .4951(1) -.1781(1) .0601(3)
    C3 .3694(2) .4307(1) -.2820(1) .0535(3)
    C4 .3902(1) .3253(1) -.2760(1) .0450(3)
    C5 .4041(1) .2696(1) -.1642(1) .0405(2)
    C6 .3781(1) .1572(1) -.1704(1) .0486(3)
    C7 .4079(2) .1083(1) -.0547(1) .0509(3)
    C8 .3507(1) .1590(1) .0489(1) .0405(2)
    C9 .3693(1) .2746(1) .0496(1) .0365(2)
    C10 .3390(1) .3251(1) -.0673(1) .0366(2)
    C11 .3115(1) .3220(1) .1555(1) .0461(3)
    C12 .3521(1) .2768(1) .2707(1) .0469(3)
    C13 .3380(1) .1625(1) .2715(1) .0447(2)
    C14 .3959(1) .1182(1) .1640(1) .0431(2)
    C15 .3947(2) .0040(1) .1860(2) .0604(3)
    C16 .4083(2) -.0040(1) .3199(2) .0637(3)
    C17 .4021(1) .1046(1) .3697(1) .0489(3)
    C18 .2140(2) .1344(2) .2787(2) .0635(4)
    C19 .2123(1) .3218(1) -.0903(1) .0460(3)
    C20 .5140(1) .1462(1) .3881(1) .0518(3)
    C21 .6024(2) .1830(2) .4105(2) .0668(4)
    N1 .3970(2) .2892(1) -.3803(1) .0592(3)
    N2 .3635(2) .4580(1) -.3909(1) .0641(3)
    O1 .3451(1) .1013(1) .4788(1) .0659(3)
    O2 .3813(1) .3708(1) -.4545(1) .0676(3)
    H11 .4699 .4362 -.0590 .075
    H12 .3430 .4736 .0062 .094
    H21 .2617 .5148 -.1748 .110
    H22 .3990 .5628 -.1838 .086
    H51 .4923 .2689 -.1439 .059
    H61 .4243 .1220 -.2401 .082
    H62 .2895 .1485 -.1858 .048
    H71 .4973 .1142 -.0432 .068
    H72 .3841 .0299 -.0567 .084
    H81 .2622 .1440 .0407 .045
    H91 .4583 .2866 .0578 .065
    H111 .3274 .4020 .1559 .058
    H112 .2226 .3087 .1482 .056
    H121 .4397 .2945 .2810 .069
    H122 .3054 .3082 .3424 .076
    H141 .4819 .1409 .1514 .060
    H151 .4643 -.0313 .1422 .066
    H152 .3175 -.0301 .1572 .077
    H161 .3418 -.0494 .3559 .065
    H162 .4881 -.0369 .3421 .094
    H181 .1730 .1603 .2005 .120
    H182 .2024 .0541 .2872 .120
    H183 .1781 .1719 .3532 .120
    H191 .1756 .2502 -.0674 .069
    H192 .1779 .3800 -.0353 .069
    H193 .1936 .3387 -.1801 .069
    H211 .6879 .2091 .4102 .139
    H1 .3744 .1577 .5200 .086