Two pairs of enantiomeric α-pyrone dimers from the endophytic fungus Phoma sp. YN02-P-3
Sang, Xia-Nan; Chen, Shao-Fei; Chen, Gang; An, Xiao; Li, Sheng-Ge; Lu, Xiao-Jie; Zhao, Dan; Bai, Jiao; Wang, Hai-Feng; Pei, Yue-Hu; RSC Adv. 7 (2017) 1943–; doi:10.1039/C6RA26319D

data_7227421
_publ_section_title
;
 Two pairs of enantiomeric \a-pyrone dimers from the endophytic fungus
 Phoma sp. YN02-P-3
;
_journal_issue                   4
_journal_name_full               'RSC Adv.'
_journal_page_first              1943
_journal_paper_doi               10.1039/C6RA26319D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C24 H28 O14'
_chemical_formula_sum            'C24 H28 O14'
_chemical_formula_weight         540.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-19
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.286(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6079(8)
_cell_length_b                   8.1273(3)
_cell_length_c                   25.7149(10)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    106.4
_cell_measurement_theta_max      70.8961
_cell_measurement_theta_min      3.8077
_cell_volume                     2424.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      106.4
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega   -6.00   41.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   81.0000 -137.0000 47

  2 omega  -16.00   12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000  120.0000 28

  3 omega  -37.00   -9.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   81.0000 -137.0000 28

  4 omega   32.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  -30.0000 70

  5 omega   32.00   96.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 64

  6 omega   -9.00   55.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000 -120.0000 64

  7 omega   13.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -102.0000    9.0000 64

  8 omega   -1.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -102.0000 -112.0000 75

  9 omega  -28.00   56.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000  120.0000 84

 10 omega   19.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000   60.0000 80

 11 omega   91.00  167.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 76

 12 omega   51.00   97.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 46

 13 omega   44.00   76.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 32

 14 omega   38.00   64.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -102.0000    9.0000 26

 15 omega   41.00   86.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 45

 16 omega  136.00  176.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 40

 17 omega   80.00  112.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -102.0000 -112.0000 32

 18 omega  107.00  149.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 42

 19 omega  109.00  176.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 67

 20 omega   63.00  112.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -102.0000    9.0000 49

 21 omega  107.00  148.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 41

 22 omega  109.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 69

 23 omega  138.00  164.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0491543000
_diffrn_orient_matrix_UB_12      -0.0867648000
_diffrn_orient_matrix_UB_13      -0.0493419000
_diffrn_orient_matrix_UB_21      -0.0636653000
_diffrn_orient_matrix_UB_22      0.1591575000
_diffrn_orient_matrix_UB_23      -0.0164119000
_diffrn_orient_matrix_UB_31      0.1057000000
_diffrn_orient_matrix_UB_32      0.0557737000
_diffrn_orient_matrix_UB_33      -0.0298099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11660
_diffrn_reflns_theta_full        71.02
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+1.4120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3896
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26319d2.cif
_cod_data_source_block           exp_4022
_cod_database_code               7227421
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97