#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003347.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_2003347
_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'
    '-y,x-y,2/3+z'
_symmetry_space_group_name_H-M    	'P 32'
_cell_length_a    	15.034(2)
_cell_length_b    	15.034(2)
_cell_length_c    	7.187(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	120.
_cell_volume    	1406.8(5)
_cell_formula_units_Z    	3
_exptl_crystal_density_diffrn    	1.206
_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    	0.58
_cell_measurement_temperature    	296
_exptl_crystal_description    	'needle/prisms'
_exptl_crystal_size_max    	0.32
_exptl_crystal_size_mid    	0.11
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'clear, colourless'
_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    	7378
_reflns_number_total    	3503
_reflns_number_observed    	3454
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.021
_diffrn_reflns_theta_max    	70
_diffrn_reflns_limit_h_min    	-18
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	18
_diffrn_reflns_limit_l_min    	-8
_diffrn_reflns_limit_l_max    	6
_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    	'0.048 (all data 0.048)'
_refine_ls_wR_factor_obs    	'0.052 (all data 0.054)'
_refine_ls_goodness_of_fit_obs    	'not calculated'
_refine_ls_number_reflns    	3503
_refine_ls_number_parameters    	250
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1.00/[\s^2^(F) + 0.016534F^2^]'
_refine_ls_shift/esd_max    	0.682
_refine_diff_density_max    	0.31
_refine_diff_density_min    	-0.05
_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 .4566(2) .2023(1) .1628(3) .0627(4)
    C2 .5327(2) .2340(2) .3229(4) .0693(4)
    C3 .4819(2) .1630(2) .4825(3) .0640(3)
    C4 .3747(1) .0923(1) .4911(3) .0526(3)
    C5 .2995(1) .0770(1) .3413(3) .0514(3)
    C6 .1937(1) .0463(1) .4195(3) .0550(3)
    C7 .1946(1) .1346(1) .5269(3) .0467(2)
    C8 .2393(1) .2337(1) .4132(3) .0390(2)
    C9 .3465(1) .2630(1) .3377(3) .0387(2)
    C10 .3461(1) .1760(1) .2203(3) .0470(3)
    C11 .3974(1) .3669(1) .2370(3) .0485(3)
    C12 .4018(1) .4534(1) .3558(3) .0440(2)
    C13 .2953(1) .4246(1) .4258(1) .0381(2)
    C14 .2505(1) .3227(1) .5331(2) .0389(2)
    C15 .1556(1) .3127(1) .6308(3) .0530(3)
    C16 .1810(1) .4245(1) .6647(3) .0560(3)
    C17 .2894(1) .4946(1) .5800(2) .0430(2)
    C18 .2274(1) .4198(1) .2609(3) .0526(3)
    C19 .2845(2) .1547(2) .0408(3) .0665(4)
    C20 .3686(1) .5195(1) .7230(3) .0470(3)
    C21 .4297(2) .5390(2) .8425(3) .0600(3)
    N1 .3543(2) .0453(1) .6509(3) .0655(3)
    N2 .5267(2) .1586(2) .6349(3) .0825(4)
    O2 .4482(1) .0851(2) .7418(3) .0805(3)
    O1 .3009(1) .5876(1) .5028(2) .0563(2)
    H11 .4821(2) .2639(1) .0626(3) .078
    H12 .4538(2) .1362(1) .0976(3) .078
    H21 .5980(2) .2289(2) .2749(4) .087
    H22 .5573(2) .3123(2) .3623(4) .087
    H51 .2812(1) .0125(1) .2516(3) .068
    H61 .1710(1) -.0183(1) .5117(3) .087
    H62 .1391(1) .0243(1) .3070(3) .087
    H71 .1157(1) .1123(1) .5572(3) .085
    H72 .2360(1) .1461(1) .6555(3) .085
    H81 .1873(1) .2177(1) .2980(3) .050
    H91 .3901(1) .2753(1) .4639(3) .049
    H111 .4758(1) .3865(1) .2097(3) .084
    H112 .3589(1) .3614(1) .1069(3) .084
    H121 .4335(1) .5240(1) .2773(3) .055
    H122 .4488(1) .4649(1) .4771(3) .055
    H141 .2989(1) .3218(1) .6431(2) .101
    H151 .1382(1) .2676(1) .7564(3) .078
    H152 .0906(1) .2773(1) .5375(3) .078
    H161 .1223(1) .4387(1) .6101(3) .091
    H162 .1863(1) .4356(1) .8136(3) .091
    H181 .1516(1) .4011(1) .3069(3) .084
    H182 .2213(1) .3623(1) .1634(3) .084
    H183 .2641(1) .4941(1) .1940(3) .084
    H191 .3172(2) .2196(2) -.0527(3) .082
    H192 .2054(2) .1321(2) .0691(3) .082
    H193 .2879(2) .0914(2) -.0227(3) .082
    H211 .4831(2) .5450(2) .9489(3) .108
    H1 .2938(4) .6184(6) .5870 .068
_cod_database_code 2003347