Diaporisoindoles A-C: Three Isoprenylisoindole Alkaloid Derivatives from the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3.
Cui, Hui; Lin, Yun; Luo, Mingchu; Lu, Yongjun; Huang, Xishan; She, Zhigang; Organic letters 19 (2017) 5621–5624; doi:10.1021/acs.orglett.7b02748

data_1547492
_publ_section_title
;
 Diaporisoindoles A-C: Three Isoprenylisoindole Alkaloid Derivatives from
 the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              5621
_journal_page_last               5624
_journal_paper_doi               10.1021/acs.orglett.7b02748
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25 H29 N O5'
_chemical_formula_weight         423.49
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   19.72990(10)
_cell_length_b                   19.72990(10)
_cell_length_c                   30.7413(2)
_cell_measurement_reflns_used    35215
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      74.1510
_cell_measurement_theta_min      4.2970
_cell_volume                     10363.41(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43514
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.127
_diffrn_reflns_theta_min         3.868
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 4336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+4.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                9028
_reflns_number_total             9212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02748_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1547492.cif.'
_cod_original_cell_volume        10363.41(12)
_cod_database_code               1547492
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.820
_shelx_res_checksum              1296
_shelx_hkl_checksum              31990
_shelx_shelxl_version_number     2014/7