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_8000148
_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 ad
_chemical_formula_moiety         '3(C20 H30 O5), 2(C1 H1 Cl3) '
_chemical_formula_sum            'C62 H92 Cl6 O15'
_chemical_formula_weight         1290.12
_chemical_melting_point_gt       441.4
_chemical_melting_point_lt       442.2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.859(6)
_cell_length_b                   18.244(7)
_cell_length_c                   25.48(1)
_cell_measurement_reflns_used    46806
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6442(5)
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_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  0.107
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63469
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.29
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6666 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14761
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6500\245s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                6351
_reflns_number_total             14761
_reflns_threshold_expression     F^2^>2.0\245s(F^2^)
_cod_data_source_file            36-1386sup1.cif
_cod_data_source_block           '_compound_1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'ad ' changed to 'ad'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6443(5)
_cod_original_formula_sum        'C62 H92 Cl6 O15 '
_cod_database_code               8000148