Discovery of Incednine as a Potent Modulator of the Anti-apoptotic Function of Bcl-xL from Microbial Origin
Yushi Futamura; Ryuichi Sawa; Yoji Umezawa; Masayuki Igarashi; Hikaru Nakamura; Kimiko Hasegawa; Mikio Yamasaki; Etsu Tashiro; Yoshikazu Takahashi; Yuzuru Akamatsu; Masaya Imoto; Journal of the American Chemical Society 130 (2008) 1822–1823; doi:10.1021/ja710124p

data_4107427
_publ_section_title
;
 Discovery of Incednine as a Potent Modulator of the Anti-apoptotic
 Function of Bcl-xL from Microbial Origin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1822
_journal_page_last               1823
_journal_paper_doi               10.1021/ja710124p
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C15 H20 Br N O3 '
_chemical_formula_sum            'C15 H20 Br N O3'
_chemical_formula_weight         342.23
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.8149(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.41004(15)
_cell_length_b                   10.48964(19)
_cell_length_c                   9.31450(17)
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      4.2
_cell_volume                     782.31(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8907
_diffrn_reflns_theta_full        68.07
_diffrn_reflns_theta_max         68.07
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       platelet
_exptl_crystal_F_000             352.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1015 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(2)
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2505
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1955
_reflns_number_total             2505
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja710124p-file004.cif
_cod_data_source_block           '_sc0191'
_cod_original_formula_sum        'C15 H20 Br N O3 '
_cod_database_code               4107427