(+)- and (–)-Ascomlactone A, a pair of Novel Dimeric Polyketides from a Mangrove Endophytic Fungus Ascomycota sp. SK2YWS-L
Liu, Zhaoming; Chen, Senhua; Pei, Qiu; Chunbing, Tan; long, yuhua; Lu, Yongjun; She, Zhi-Gang; Organic & Biomolecular Chemistry  (2017) –; doi:10.1039/C7OB02707A

data_7155990
_publ_section_title
;
 (+)- and (--)-Ascomlactone A, a pair of Novel Dimeric Polyketides from a
 Mangrove Endophytic Fungus Ascomycota sp. SK2YWS-L
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/C7OB02707A
_journal_year                    2017
_chemical_formula_moiety         'C32 H26 O11'
_chemical_formula_sum            'C32 H26 O11'
_chemical_formula_weight         586.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_date             2017-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-26 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                102.767(2)
_cell_angle_beta                 96.993(2)
_cell_angle_gamma                90.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8974(2)
_cell_length_b                   11.2339(2)
_cell_length_c                   15.5141(3)
_cell_measurement_reflns_used    19989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7430
_cell_measurement_theta_min      3.9940
_cell_volume                     1500.26(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.033
_diffrn_reflns_theta_min         4.037
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1040P)^2^+0.8813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5313
_reflns_number_total             6009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob02707a2.cif
_cod_data_source_block           p_1
_cod_database_code               7155990
_shelx_shelxl_version_number     2014/7
_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. Rigid bond restraints
 O22, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C16(H16), C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C21(H21), C25(H25), C26(H26), C34(H34), C37(H37), C40(H40)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O9(H9), O18(H18), O23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'