Secondary metabolites from the endolichenic fungus Ophiosphaerella korrae
Li, Yue-Lan; Zhu, Rong-Xiu; Li, Gang; Wang, Ning-Ning; Liu, Chun-Yu; Zhao, Zun-Tian; Lou, Hong-Xiang; RSC Advances 9 (2019) 4140–; doi:10.1039/C8RA10329A

data_7232301
_publ_section_title
;
 Secondary metabolites from the endolichenic fungus Ophiosphaerella korrae
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4140
_journal_paper_doi               10.1039/C8RA10329A
_journal_volume                  9
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_compound_source        fungus
_chemical_formula_moiety         C12H10O4
_chemical_formula_sum            'C12 H10 O4'
_chemical_formula_weight         218.20
_chemical_name_common            OK-23
_chemical_name_systematic        OK-23
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2763(4)
_cell_length_b                   13.5393(9)
_cell_length_c                   14.7358(7)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      136.412
_cell_measurement_theta_min      8.871
_cell_volume                     1052.69(12)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_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  0.1324
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9322
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         4.435
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       acicular
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2353
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                1509
_reflns_number_total             1883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10329a2.cif
_cod_data_source_block           cu_20160903A_0m_a_a
_cod_database_code               7232301
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12152