Fused multicyclic polyketides with a two-spiro-carbon skeleton from mangrove-derived endophytic fungus Epicoccum nigrum SCNU-F0002
Yan, Zhangyuan; Li, Jialin; Ye, Geting; Chen, Tao; Li, Meimei; Liang, Yanmin; Long, Yuhua; RSC Advances 10 (2020) 28560–28566; doi:10.1039/D0RA05532H

data_7240976
_publ_section_title
;
 Fused multicyclic polyketides with a two-spiro-carbon skeleton from
 mangrove-derived endophytic fungus Epicoccum nigrum SCNU-F0002
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              28560
_journal_page_last               28566
_journal_paper_doi               10.1039/D0RA05532H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C10 H10 O6, H2 O'
_chemical_formula_sum            'C10 H12 O7'
_chemical_formula_weight         244.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc22dyq5
_audit_creation_date             2019-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-28 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                68.073(5)
_cell_angle_beta                 79.306(4)
_cell_angle_gamma                64.143(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7136(4)
_cell_length_b                   8.6961(5)
_cell_length_c                   9.1169(5)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9230
_cell_measurement_theta_min      6.3730
_cell_volume                     510.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -64.00  31.00   1.00    1.00    --  -41.14  57.00-120.00   95
  2  \w   -107.00 -15.00   1.00    1.00    --  -41.14 -57.00  90.00   92
  3  \w    -86.00 -55.00   1.00    1.00    --  -41.14 125.00 -60.00   31
  4  \w    -32.00  62.00   1.00    1.00    --   41.14 -38.00 -60.00   94
  5  \w     37.00 120.00   1.00    1.00    --  107.79 -61.00  30.00   83
  6  \w     36.00  79.00   1.00    1.00    --  107.79 -30.00   0.00   43
  7  \w     82.00 178.00   1.00    1.00    --  107.79  45.00-180.00   96
  8  \w     89.00 116.00   1.00    1.00    --  107.79  77.00   0.00   27
  9  \w     96.00 154.00   1.00    1.00    --  107.79 125.00  90.00   58
 10  \w    130.00 157.00   1.00    1.00    --  107.79  77.00   0.00   27
 11  \w     35.00 110.00   1.00    1.00    --  107.79-125.00 -30.00   75
 12  \w     79.00 111.00   1.00    1.00    --  107.79-125.00-180.00   32
 13  \w     33.00 105.00   1.00    1.00    --  107.79 -77.00-180.00   72
 14  \w     90.00 136.00   1.00    1.00    --  107.79 -30.00   0.00   46
 15  \w     26.00 107.00   1.00    1.00    --  107.79 -94.00   0.00   81
 16  \w     83.00 166.00   1.00    1.00    --  107.79  30.00 -90.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116447000
_diffrn_orient_matrix_UB_12      -0.1927491000
_diffrn_orient_matrix_UB_13      0.0932912000
_diffrn_orient_matrix_UB_21      -0.2213081000
_diffrn_orient_matrix_UB_22      0.0756229000
_diffrn_orient_matrix_UB_23      0.0193227000
_diffrn_orient_matrix_UB_31      -0.0134509000
_diffrn_orient_matrix_UB_32      -0.0254090000
_diffrn_orient_matrix_UB_33      -0.1553336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.060
_diffrn_reflns_theta_min         5.232
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0910P)^2^+0.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1855
_reflns_number_total             1991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05532h2.cif
_cod_data_source_block           19052511
_cod_depositor_comments          'Adding full bibliography for 7240976.cif.'
_cod_database_code               7240976
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     A-34
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O007(H00H)
2.b Ternary CH refined with riding coordinates:
 C00F(H00F)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00H(H00D,H00E,H00G)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003), O004(H004)
;
_shelx_res_checksum              99779
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.569
_oxdiff_exptl_absorpt_empirical_full_min 0.719