Crystal Structure of Clobetasol Propionate
Haramura, Masayuki; Tanaka, Akito; Akimoto, Toshio; Hirayama, Noriaki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x37–x38; doi:10.2116/analscix.19.x37

data_1100668
_publ_section_title
;
 Crystal Structure of Clobetasol Propionate
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x37
_journal_page_last               x38
_journal_paper_doi               10.2116/analscix.19.x37
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C25 H32 Cl F O5'
_chemical_formula_sum            'C25 H32 Cl F O5'
_chemical_formula_weight         466.98
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6961(3)
_cell_length_b                   14.6036(5)
_cell_length_c                   10.4355(5)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      9.1
_cell_volume                     1166.98(8)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9347
_diffrn_measured_fraction_theta_max 0.9347
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13150
_diffrn_reflns_theta_full        68.15
_diffrn_reflns_theta_max         68.15
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1732 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       127(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3024
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0011Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                3005
_reflns_number_total             3818
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C25 H32 Cl F O5 '
_cod_database_code               1100668