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_7232303
_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_formula_moiety         C16H20O4
_chemical_formula_sum            'C16 H20 O4'
_chemical_formula_weight         276.32
_chemical_name_common            OK-21
_chemical_name_systematic        OK-21
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                69.449(2)
_cell_angle_beta                 70.162(2)
_cell_angle_gamma                66.207(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9882(3)
_cell_length_b                   9.3953(3)
_cell_length_c                   10.2162(4)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      4.75
_cell_volume                     719.21(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1069
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14119
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         4.751
_exptl_absorpt_coefficient_mu    0.742
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       acicular
_exptl_crystal_F_000             296
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3526
_reflns_number_total             4860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10329a2.cif
_cod_data_source_block           cu_20180710_0m_a
_cod_database_code               7232303
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80607