Gliomasolides A-E, Unusual Macrolides from a Sponge-Derived Fungus Gliomastix sp. ZSDS1-F7-2
Zhang, Jun; Lin, Xiuping; Li, Liangchun; Zhong, Baliang; liao, xiaojian; Liu, Yonghong; xu, shihai; RSC Adv.  (2015) –; doi:10.1039/C5RA08559D

data_7220781
_publ_section_title
;
 Gliomasolides A-E, Unusual Macrolides from a Sponge-Derived Fungus
 Gliomastix sp. ZSDS1-F7-2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08559D
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H32 O4'
_chemical_formula_sum            'C18 H32 O4'
_chemical_formula_weight         312.44
_chemical_name_systematic        'gliomasolide A'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-18
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.546(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.42511(18)
_cell_length_b                   7.6161(2)
_cell_length_c                   21.7672(8)
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.6320
_cell_measurement_theta_min      6.1140
_cell_volume                     899.05(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.8605
_diffrn_measurement_details
;
  1 omega   33.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 57

  2 omega  -49.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000 -120.0000 84

  3 omega  -90.00    7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  112.0000  -47.0000 97

  4 omega -114.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000   90.0000 103

  5 omega   33.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 48

  6 omega   44.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 54

  7 omega   35.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 55

  8 omega   86.00  133.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 47

  9 omega   56.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -30.0000 59

 10 omega  143.00  171.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 28

 11 omega   37.00  145.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -15.0000   30.0000 108

 12 omega   49.00  137.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000    0.0000 88

 13 omega   35.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  150.0000 95
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1989745000
_diffrn_orient_matrix_UB_12      0.1433231000
_diffrn_orient_matrix_UB_13      -0.0049049000
_diffrn_orient_matrix_UB_21      0.0176549000
_diffrn_orient_matrix_UB_22      -0.0370320000
_diffrn_orient_matrix_UB_23      -0.0692876000
_diffrn_orient_matrix_UB_31      -0.2019834000
_diffrn_orient_matrix_UB_32      0.1379461000
_diffrn_orient_matrix_UB_33      -0.0135856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         6.10
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2686
_reflns_number_total             2760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08559d2.cif
_cod_data_source_block           zjun2cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7220781
_chemical_oxdiff_formula         'C18 O4 H30'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13