Four Pimarane Diterpenes from Marine Fungus: Chloroform Incorporated in Crystal Lattice for Absolute Configuration Analysis by X-ray
Yoshida, Sanae; Kito, Keijiro; Ooi, Takashi; Kanoh, Kaneo; Shizuri, Yoshikazu; Kusumi, Takenori; Chemistry Letters 36 (2007) 1386–; doi:10.1246/cl.2007.1386

data_8000150
_publ_section_title
;
 Four Pimarane Diterpenes from Marine Fungus: Chloroform Incorporated in
 Crystal Lattice for Absolute Configuration Analysis by X-ray
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1386
_journal_paper_doi               10.1246/cl.2007.1386
_journal_volume                  36
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H28 O5 '
_chemical_formula_sum            'C20 H28 O5'
_chemical_formula_weight         348.44
_chemical_melting_point_gt       490.7
_chemical_melting_point_lt       491.6
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.397(9)
_cell_length_b                   10.140(3)
_cell_length_c                   8.257(3)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1802.3(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9926
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2157
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1354
_reflns_number_total             2157
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1386sup1.cif
_cod_data_source_block           '_compound_4'
_cod_original_formula_sum        'C20 H28 O5 '
_cod_database_code               8000150