#------------------------------------------------------------------------------
#$Date: 2008-01-26 18:25:03 +0100 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003300.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_2003300
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	451
_journal_page_last    	454
_publ_section_title
;
Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486).
II.  Structure of a \b-Epoxy Steroid
;
_chemical_formula_moiety    	'C23 H30 O4'
_chemical_formula_sum    	'C23 H30 O4'
_chemical_formula_weight    	370.5
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y+1/2,-z'
_symmetry_space_group_name_H-M    	'P 21'
_cell_length_a    	8.877(2)
_cell_length_b    	12.179(3)
_cell_length_c    	9.734(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	106.11(2)
_cell_angle_gamma    	90.
_cell_volume    	1011.0(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.217
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	4
_cell_measurement_theta_max    	19
_exptl_absorpt_coefficient_mu    	0.08
_cell_measurement_temperature    	294
_exptl_crystal_description    	'needles'
_exptl_crystal_size_max    	0.19
_exptl_crystal_size_mid    	0.17
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'transparent'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1549
_reflns_number_total    	1404
_reflns_number_observed    	1286
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	0.012
_diffrn_reflns_theta_max    	45
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	-10
_diffrn_reflns_limit_l_max    	10
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.046
_refine_ls_wR_factor_obs    	0.053
_refine_ls_goodness_of_fit_obs    	0.952
_refine_ls_number_reflns    	1286
_refine_ls_number_parameters    	243
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1/(\s^2^F + 0.0063F^2^)'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.27
_refine_diff_density_min    	-0.23
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELXTL-Plus (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .8402(5) .4725 .2295(5) 0.072(2)
    O(2) .9724(6) .2166(3) -.0131(5) 0.089(3)
    O(3) .8133(5) .1439(3) .1107(5) 0.071(2)
    O(4) .2681(5) .6067(4) .6234(5) 0.070(2)
    C(1) .6362(6) .3449(4) .0942(6) 0.051(6)
    C(2) .7467(7) .3191(4) .0012(6) 0.050(3)
    C(3) .8749(7) .2457(5) .0762(7) 0.061(3)
    C(4) .9747(6) .2981(4) .2082(6) 0.057(3)
    C(5) .8938(6) .3664(4) .2958(6) 0.059(3)
    C(6) .9703(6) .3753(4) .4506(6) 0.057(4)
    C(7) .8682(6) .3898(4) .5498(6) 0.057(3)
    C(8) .7246(6) .4661(5) .4839(6) 0.048(2)
    C(9) .6303(6) .4207(4) .3425(6) 0.044(6)
    C(10) .7215(6) .3893(4) .2371(6) 0.045(2)
    C(11) .4767(6) .4089(4) .3101(6) 0.046(2)
    C(12) .3737(6) .4418(4) .4060(6) 0.046(2)
    C(13) .4602(6) .5232(4) .5209(4) 0.046(2)
    C(14) .6270(6) .4785(4) .5888(6) 0.045(2)
    C(15) .6913(6) .5501(4) .7239(6) 0.060(3)
    C(16) .5443(6) .5849(4) .7680(6) 0.052(3)
    C(17) .4000(6) .5366(4) .6547(6) 0.050(2)
    C(18) .4628(6) .6360(4) .4494(6) 0.065(3)
    C(19) .3604(6) .4297(5) .7100(6) 0.048(2)
    C(20) .3239(6) .3473(5) .7575(6) 0.058(3)
    C(21) .2723(6) .2449(4) .8117(7) 0.087(4)
    C(22) .8339(9) .0636(5) .0140(8) 0.100(5)
    C(23) .9215(10) .1150(5) -.0769(11) 0.096(4)
    H1A .5840(6) .2784(4) .1073(6) ?
    H1B .5582(6) .3975(4) .0477(6) ?
    H2A .7879(7) .3872(4) -.0225(6) ?
    H2B .6901(7) .2840(4) -.0861(6) ?
    H4A .2411(5) .6187(4) .6992(5) ?
    H4B 1.0543(6) .3420(4) .1852(6) ?
    H4C 1.0259(6) .2388(4) .2681(6) ?
    H6A 1.0419(6) .4360(4) .4652(6) ?
    H6B 1.0312(6) .3099(4) .4800(6) ?
    H7A .9281(6) .4196(4) .6396(6) ?
    H7B .8298(6) .3192(4) .5684(6) ?
    H8A .7622(7) .5378(5) .4689(6) ?
    H11A .4260(6) .3779(4) .2182(6) ?
    H12A .3486(6) .3777(4) .4525(6) ?
    H12B .2774(6) .4746(4) .3512(6) ?
    H14A .6146(6) .4061(4) .6231(6) ?
    H15A .7426(6) .6129(4) .6980(6) ?
    H15B .7646(6) .5106(4) .7987(6) ?
    H16A .5356(6) .6634(4) .7704(6) ?
    H16B .5493(6) .5563(4) .8611(6) ?
    H18A .4995(6) .6292(4) .3658(6) ?
    H18B .3572(6) .6633(4) .4224(6) ?
    H18C .5290(6) .6862(4) .5154(6) ?
    H21A .2391(6) .1699(4) .8549(7) ?
    H21B .2556(6) .2063(4) .7086(7) ?
    H21C .1644(6) .2837(4) .8163(7) ?
    H22A .7322(9) .0405(5) -.0425(8) ?
    H22B .8894(9) .0011(5) .0632(8) ?
    H23A 1.0096 .0699(5) -.0828 ?
    H23B .8560 .1261(5) -.1732 ?