Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone
Faroque, Muhammad Umer; Yousuf, Sammer; Zafar, Salman; Choudhary, M. Iqbal; Ahmed, Maqsood; Acta Crystallographica Section C 72 (2016) 398–404; doi:10.1107/S2053229616005441

data_2020482
_publ_section_title
;
 Transferred multipolar atom model for
 10\b,17\b-dihydroxy-17\a-methylestr-4-en-3-one dihydrate obtained from
 the biotransformation of methyloestrenolone
;
_journal_coeditor_code           FP3028
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              398
_journal_page_last               404
_journal_paper_doi               10.1107/S2053229616005441
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H28 O3, 2H2 O1'
_chemical_formula_moiety         'C19 H28 O3, 2(H2 O1)'
_chemical_formula_sum            'C19 H32 O5'
_chemical_formula_weight         340.441
_chemical_name_systematic
;
17\a-Methyl-10\b,17\b-dihydroxyestr-4-en-3-one dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.9028(6)
_cell_length_b                   11.0334(10)
_cell_length_c                   24.451(2)
_cell_measurement_reflns_used    507
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.02
_cell_volume                     1862.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and <i>MoProViewer</i> (Guillot,
2011)
;
_computing_publication_material
;
pubCIF (Westrip,  2010)
;
_computing_structure_refinement
;
MoPro (Jelsch <i>et al.</i>,  2005)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD detector'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.04037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13666
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.08P)^2^+0.01P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2792
_reflns_number_total             2792
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            fp3028sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020482.cif.'
_cod_database_code               2020482
_cod_database_fobs_code          2020482