17β-Estradiol 3-Benzoate
Bolaños-García, V. M.; Juárez-Martínez, G.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 1997–2000; doi:10.1107/S0108270196002752

data_2005263
_publ_section_title
;
 17\b-Estradiol 3-Benzoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1997
_journal_page_last               2000
_journal_paper_doi               10.1107/S0108270196002752
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C25 H28 O3'
_chemical_formula_sum            'C25 H28 O3'
_chemical_formula_weight         376.47
_chemical_melting_point          .191E-193
_chemical_name_common            '\b-Estradiol 3-benzoate'
_chemical_name_systematic
;
(17\b)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.410(3)
_cell_length_b                   13.340(4)
_cell_length_c                   23.851(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     2039.5(12)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1888
_diffrn_reflns_theta_max         62.47
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      1.225
_exptl_crystal_density_method    'flotation in benzene/chloroform'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    'All H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_obs          0.0348
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0576P)^2^ + 0.2782P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          1785
_reflns_number_total             1888
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1186.cif
_cod_data_source_block           I
_cod_original_cell_volume        2040(1)
_cod_database_code               2005263