Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus Colletotrichum sp. S8.
Feng, Li; Wang, Jia; Liu, Shuai; Zhang, Xue-Jia; Bi, Qi-Rui; Hu, Yan-Yun; Wang, Zhe; Tan, Ning-Hua; Journal of natural products 82 (2019) 1434–1441; doi:10.1021/acs.jnatprod.8b00829

data_1552670
_publ_section_title
;
 Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the
 Plant Endophytic Fungus Colletotrichum sp. S8.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1434
_journal_page_last               1441
_journal_paper_doi               10.1021/acs.jnatprod.8b00829
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H48 N2 O6'
_chemical_formula_weight         532.70
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.994(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0596(5)
_cell_length_b                   20.5898(19)
_cell_length_c                   12.0426(11)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      4.29
_cell_volume                     1479.7(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6124
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        64.992
_diffrn_reflns_theta_max         64.992
_diffrn_reflns_theta_min         3.727
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description
;
;
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0865P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.550
_reflns_Friedel_fraction_max     0.550
_reflns_number_gt                3575
_reflns_number_total             3851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00829_si_001.cif
_cod_data_source_block           cu_20180225ykd_0m_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552670
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              64703
_shelx_hkl_checksum              91855