Ervadivamines A and B, Two Unusual Trimeric Monoterpenoid Indole Alkaloids from Ervatamia divaricata.
Liu, Zhi-Wen; Zhang, Jian; Li, Song-Tao; Liu, Ming-Qun; Huang, Xiao-Jun; Ao, Yun-Lin; Fan, Chun-Lin; Zhang, Dong-Mei; Zhang, Qing-Wen; Ye, Wen-Cai; Zhang, Xiao-Qi; The Journal of organic chemistry 83 (2018) 10613–10618; doi:10.1021/acs.joc.8b01371

data_4035115
_publ_section_title
;
 Ervadivamines A and B, Two Unusual Trimeric Monoterpenoid Indole
 Alkaloids from Ervatamia divaricata.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10613
_journal_page_last               10618
_journal_paper_doi               10.1021/acs.joc.8b01371
_journal_volume                  83
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C62 H79 Cl3 N6 O5'
_chemical_formula_weight         1094.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.96003(19)
_cell_length_b                   17.9032(2)
_cell_length_c                   28.5501(4)
_cell_measurement_reflns_used    15034
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.2400
_cell_measurement_theta_min      4.4770
_cell_volume                     6113.23(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30443
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.561
_diffrn_reflns_theta_min         3.961
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.557
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 4370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.078(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0709
_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^)+(0.1668P)^2^+2.6362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                10952
_reflns_number_total             11848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01371_si_002.cif
_cod_data_source_block           e_l_3_2
_cod_original_cell_volume        6113.22(15)
_cod_database_code               4035115
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              77845
_shelx_hkl_checksum              58554
_shelx_fab_checksum              98625