Polyoxygenated Cyclohexenoids with Promising α-Glycosidase Inhibitory Activity Produced by Phomopsis sp. YE3250, an Endophytic Fungus Derived from Paeonia delavayi.
Huang, Rong; Jiang, Bo-Guang; Li, Xiao-Nian; Wang, Ya-Ting; Liu, Si-Si; Zheng, Kai-Xuan; He, Jian; Wu, Shao-Hua; Journal of agricultural and food chemistry  (2018) –; doi:10.1021/acs.jafc.7b04998

data_1548833
_publ_section_title
;
 Polyoxygenated Cyclohexenoids with Promising \a-Glycosidase Inhibitory
 Activity Produced by Phomopsis sp. YE3250, an Endophytic Fungus Derived
 from Paeonia delavayi.
;
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_paper_doi               10.1021/acs.jafc.7b04998
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H29 Cl O4, H2 O'
_chemical_formula_sum            'C18 H31 Cl O5'
_chemical_formula_weight         362.88
_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                 93.657(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6368(6)
_cell_length_b                   7.8718(9)
_cell_length_c                   25.885(3)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.37
_cell_volume                     942.9(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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10463
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.024
_diffrn_reflns_theta_min         0.788
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          1.140
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6609
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 2177 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                5144
_reflns_number_total             5362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jf7b04998_si_003.cif
_cod_data_source_block           mo_yd_wsh5_0m
_cod_database_code               1548833
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              62919
_shelx_hkl_checksum              51450