Cocrystal Screening of Stanolone and Mestanolone Using Slurry Crystallization
Takata, Noriyuki; Shiraki, Koji; Takano, Ryusuke; Hayashi, Yoshiki; Terada, Katsuhide; Crystal Growth & Design 8 (2008) 3032–; doi:10.1021/cg800156k

data_4503624
_publ_section_title
;
 Cocrystal Screening of Stanolone and Mestanolone Using Slurry
 Crystallization
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3032
_journal_paper_doi               10.1021/cg800156k
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C20 H32 O2, C7 H6 O3'
_chemical_formula_sum            'C27 H38 O5'
_chemical_formula_weight         442.59
_chemical_name_common            'mestanolone salicylic acid 1:1 cocrystal'
_chemical_name_systematic
;
17B-hydroxy-17A-methyl-5A-androstan-3-one salicylic acid
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.7783(8)
_cell_length_b                   22.9240(16)
_cell_length_c                   7.7190(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      25.1
_cell_volume                     2438.1(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4960
_diffrn_reflns_theta_full        70.93
_diffrn_reflns_theta_max         70.93
_diffrn_standards_decay_%        -6.80
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       5(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3280
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3035
_reflns_number_total             3280
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg800156k-file002.cif
_cod_data_source_block           2
_cod_database_code               4503624