Stephacidin A and B: Two Structurally Novel, Selective Inhibitors of the Testosterone-Dependent Prostate LNCaP Cells
Jingfang Qian-Cutrone; Stella Huang; Yue-Zhong Shu; Dolatrai Vyas; Craig Fairchild; Ana Menendez; Kimberly Krampitz; Richard Dalterio; Steven E Klohr; Qi Gao; Journal of the American Chemical Society 124 (2002) 14556–14557; doi:10.1021/ja028538n

data_4115370
_publ_section_title
;
 Stephacidin A and B: Two Structurally Novel, Selective Inhibitors of the
 Testosterone-Dependent Prostate LNCaP Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14556
_journal_page_last               14557
_journal_paper_doi               10.1021/ja028538n
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         C52H54N6O8.CH3CN
_chemical_formula_sum            'C54 H57 N7 O8'
_chemical_formula_weight         923.09
_chemical_name_common            'stephacidin B '
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 97.61(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6893(10)
_cell_length_b                   11.0908(10)
_cell_length_c                   16.796(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.33
_cell_measurement_theta_min      23.07
_cell_volume                     2343.0(8)
_computing_cell_refinement       'Nonius Argus'
_computing_data_collection       'Nonius Argus'
_computing_data_reduction        'Nonius Maxus'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4 '
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2571
_diffrn_reflns_theta_full        50.01
_diffrn_reflns_theta_max         50.01
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.1834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2443
_reflns_number_total             2571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028538n-3_s3.cif
_cod_data_source_block           stephacidinB
_cod_original_formula_sum        'C52 H54 N6 O8.C2H3N'
_cod_database_code               4115370