19-nor-4-androstene-3,17-dione
Wood, Kenneth J; Fronckowiak, M; Duax, William L; Hursthouse, Michael B.; Lamond, Steven J.; Surplice, Luke; Crystal Structure Report Archive  (1987) 1231–; doi:

data_1519111
_publ_section_title
;
 19-nor-4-androstene-3,17-dione
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1231
_journal_year                    1987
_chemical_absolute_configuration unk
_chemical_formula_sum            'C18 H24 O2'
_chemical_formula_weight         272.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2921(15)
_cell_length_b                   8.0475(16)
_cell_length_c                   26.378(5)
_cell_measurement_temperature    273(2)
_cell_volume                     1547.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0093
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.266
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4215
_refine_ls_wR_factor_ref         0.4262
_reflns_number_gt                1957
_reflns_number_total             2072
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1231.cif
_cod_data_source_block           an8809
_cod_depositor_comments
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Citation :
Wood, Kenneth J and Fronckowiak, M and Duax, William L and Hursthouse, 
Michael B. and Lamond, Steven J. and Surplice, Luke (1987) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1231)
http://ecrystals.chem.soton.ac.uk/1231/

Citation for eCrystals: 
Coles, S.J., Hursthouse, M.B., Frey, J.G. and Rousay, E. (2004), 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.1594/ecrystals.chem.soton.ac.uk/145) 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1519111