Dexamethasone at 119 K
John W. Raynor; Wladek Minor; Maksymilian Chruszcz; Acta Crystallographica Section E 63 (2007) o2791–o2793; doi:10.1107/S1600536807020806

data_2213772
_publ_section_title
;
 Dexamethasone at 119 K
;
_journal_coeditor_code           FL2123
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2791
_journal_page_last               o2793
_journal_paper_doi               10.1107/S1600536807020806
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H29 F O5'
_chemical_formula_moiety         'C22 H29 F O5'
_chemical_formula_sum            'C22 H29 F O5'
_chemical_formula_weight         392.45
_chemical_name_systematic        Dexamethasone
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3640(10)
_cell_length_b                   16.1570(10)
_cell_length_c                   23.2060(10)
_cell_measurement_reflns_used    131111
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      36.3
_cell_measurement_theta_min      2.3
_cell_volume                     3885.9(5)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM,
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997),
Mercury (Macrae <i>et al.</i>,  2006) and
PYMOL (DeLano, 2002)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement  'HKL-3000SM and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'HKL-3000SM (Minor <i>et al.</i>,  2006) and SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            131111
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        36.34
_diffrn_reflns_theta_max         36.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                9109
_reflns_number_total             10251
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2123.cif
_cod_data_source_block           I
_cod_database_code               2213772
_cod_database_fobs_code          2213772