Biscarpamontamines A and B, an aspidosperma-iboga bisindole alkaloid and an aspidosperma-aspidosperma bisindole alkaloid, from Tabernaemontana sphaerocarpa.
Zaima, Kazumasa; Hirata, Tomoko; Hosoya, Takahiro; Hirasawa, Yusuke; Koyama, Koichiro; Rahman, Abdul; Kusumawati, Idha; Zaini, Noor Cholies; Shiro, Motoo; Morita, Hiroshi; Journal of natural products 72 (2009) 1686–1690; doi:10.1021/np900365r

data_1503704
_publ_section_title
;
 Biscarpamontamines A and B, an aspidosperma-iboga bisindole alkaloid and
 an aspidosperma-aspidosperma bisindole alkaloid, from Tabernaemontana
 sphaerocarpa.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1686
_journal_page_last               1690
_journal_paper_doi               10.1021/np900365r
_journal_volume                  72
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C43 H50 N4 O6, H2 O '
_chemical_formula_sum            'C43 H52 N4 O7'
_chemical_formula_weight         736.91
_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                 110.9121(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2730(2)
_cell_length_b                   12.2662(2)
_cell_length_c                   13.8488(7)
_cell_measurement_reflns_used    27116
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      5.5
_cell_volume                     1788.83(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34020
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.827
_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    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3002 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.03(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6376
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.7168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                6170
_reflns_number_total             6376
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            np900365r_si_002.cif
_cod_data_source_block           '_TSSC-8B'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_cell_volume        1788.82(10)
_cod_original_formula_sum        'C43 H52 N4 O7 '
_cod_database_code               1503704