Crystal structure of 16-ferrocenylmethyl-3β-hydroxyestra-1,3,5(10)-trien-17-one: a potential chemotherapeutic drug
Carmona-Negrón, José A.; Flores-Rivera, Mariola M.; Díaz-Reyes, Zaibeth; Moore, Curtis E.; Rheigold, Arnold L.; Meléndez, Enrique; Acta Crystallographica Section E 72 (2016) 868–871; doi:10.1107/S2056989016008446

data_2241697
_publ_section_title
;
 Crystal structure of
 16-ferrocenylmethyl-3\b-hydroxyestra-1,3,5(10)-trien-17-one: a potential
 chemotherapeutic drug
;
_journal_coeditor_code           BG2586
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1107/S2056989016008446
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C5 H5) (C24 H27 O2)], C2 H6 O S'
_chemical_formula_moiety         'C29 H32 Fe O2, C2 H6 O S'
_chemical_formula_sum            'C31 H38 Fe O3 S'
_chemical_formula_weight         546.52
_chemical_name_systematic
;
16-Ferrocenylmethyl-3\b-hydroxyestra-1,3,5(10)-trien-17-one
dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.148(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4178(12)
_cell_length_b                   11.2436(15)
_cell_length_c                   16.1160(18)
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.181
_cell_measurement_theta_min      2.966
_cell_volume                     1342.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Ultra'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9583
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.440
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1990 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4816
_reflns_number_total             5327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2586sup1.cif
_cod_data_source_block           I
_cod_database_code               2241697
_shelx_hkl_checksum              70607
_shelx_res_checksum              32106