Selective Human Estrogen Receptor Partial Agonists (ShERPAs) for Tamoxifen-Resistant Breast Cancer.
Xiong, Rui; Patel, Hitisha K.; Gutgesell, Lauren M.; Zhao, Jiong; Delgado-Rivera, Loruhama; Pham, Thao N. D.; Zhao, Huiping; Carlson, Kathryn; Martin, Teresa; Katzenellenbogen, John A.; Moore, Terry W.; Tonetti, Debra A.; Thatcher, Gregory R. J.; Journal of medicinal chemistry 59 (2016) 219–237; doi:10.1021/acs.jmedchem.5b01276

data_1542365
_publ_section_title
;
 Selective Human Estrogen Receptor Partial Agonists (ShERPAs) for
 Tamoxifen-Resistant Breast Cancer.
;
_journal_issue                   1
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              219
_journal_page_last               237
_journal_paper_doi               10.1021/acs.jmedchem.5b01276
_journal_volume                  59
_journal_year                    2016
_chemical_formula_sum            'C22 H17 F O3 S'
_chemical_formula_weight         380.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.111(4)
_cell_angle_beta                 86.121(4)
_cell_angle_gamma                80.290(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7185(4)
_cell_length_b                   11.8378(11)
_cell_length_c                   13.7061(14)
_cell_measurement_reflns_used    31679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26034
_cell_measurement_theta_min      2.532
_cell_volume                     897.45(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.034
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'fine focus'
_exptl_absorpt_coefficient_mu    0.211
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0354P)^2^+0.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3182
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jm5b01276_si_002.cif
_cod_data_source_block           gt1x
_cod_database_code               1542365
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-3
_shelx_res_checksum              24576
_shelx_hkl_checksum              54684