Tabercorymines A and B, Two Vobasinyl-Ibogan-Type Bisindole Alkaloids from Tabernaemontana corymbosa.
Yuan, Yu-Xi; Zhang, Yu; Guo, Ling-Li; Wang, Yue-Hu; Goto, Masuo; Morris-Natschke, Susan L; Lee, Kuo-Hsiung; Hao, Xiao-Jiang; Organic letters 19 (2017) 4964–4967; doi:10.1021/acs.orglett.7b02445

data_1546966
_publ_section_title
;
 Tabercorymines A and B, Two Vobasinyl-Ibogan-Type Bisindole Alkaloids
 from Tabernaemontana corymbosa.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4964
_journal_page_last               4967
_journal_paper_doi               10.1021/acs.orglett.7b02445
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H52 N4 O8'
_chemical_formula_sum            'C44 H52 N4 O8'
_chemical_formula_weight         764.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.22550(10)
_cell_length_b                   13.8573(2)
_cell_length_c                   15.8051(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      6.39
_cell_volume                     1980.46(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19051
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.243
_diffrn_reflns_theta_min         6.063
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.5221
_exptl_transmission_factor_min   0.3762
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.2663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                6757
_reflns_number_total             6813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02445_si_002.cif
_cod_data_source_block           cu_hty28a_0m
_cod_depositor_comments          'Adding full bibliography for 1546966.cif.'
_cod_database_code               1546966
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              42032
_shelx_hkl_checksum              11614