Di(phenylpropylamino)gossypol: a derivative of the dimeric natural product gossypol
Zelaya, Carlos A.; Stevens, Edwin D.; Dowd, Michael K.; Acta Crystallographica Section C 69 (2013) 439–443; doi:10.1107/S0108270113006288

data_2018911
_publ_section_title
;
 Di(phenylpropylamino)gossypol: a derivative of the dimeric natural
 product gossypol
;
_journal_coeditor_code           KU3090
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              439
_journal_page_last               443
_journal_paper_doi               10.1107/S0108270113006288
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C48 H52 N2 O6'
_chemical_formula_moiety         'C48 H52 N2 O6'
_chemical_formula_sum            'C48 H52 N2 O6'
_chemical_formula_weight         752.92
_chemical_name_common            di-3phenylpropylamino-gossypol
_chemical_name_systematic
2,2'-Bis{1,6-dihydroxy-5-isopropyl-8-[(3-phenylpropylamino)methylidene]naphthalen-7-one}
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0729(10)
_cell_length_b                   29.176(2)
_cell_length_c                   11.8511(9)
_cell_measurement_reflns_used    23192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.19
_cell_volume                     4162.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57486
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      1.19
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.8499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                6318
_reflns_number_total             9074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3090.cif
_cod_data_source_block           I_296K
_cod_original_cell_volume        4162.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018911
_cod_database_fobs_code          2018911