Crystal Structure and Total Synthesis of Globomycin: Establishment of Relative and Absolute Configurations
Hiroshi Kogen; Toshihiro Kiho; Mizuka Nakayama; Youji Furukawa; Takeshi Kinoshita; Masatoshi Inukai; Journal of the American Chemical Society 122 (2000) 10214–10215; doi:10.1021/ja002547j

data_4116197
_publ_section_title
;
 Crystal Structure and Total Synthesis of Globomycin: Establishment of
 Relative and Absolute Configurations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10214
_journal_page_last               10215
_journal_paper_doi               10.1021/ja002547j
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C32 H57 N5 O9'
_chemical_formula_weight         655.83
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_date             'Thu Jan 13 13:45:31 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.711(3)
_cell_length_b                   26.711(3)
_cell_length_c                   9.884(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    128.2
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      27.6
_cell_volume                     6107(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      128.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03214
_diffrn_orient_matrix_UB_12      -0.00896
_diffrn_orient_matrix_UB_13      -0.00144
_diffrn_orient_matrix_UB_21      -0.02888
_diffrn_orient_matrix_UB_22      -0.04227
_diffrn_orient_matrix_UB_23      0.00347
_diffrn_orient_matrix_UB_31      -0.00145
_diffrn_orient_matrix_UB_32      -0.00132
_diffrn_orient_matrix_UB_33      -0.10110
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3049
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        -9.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     468
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         0.2210
_refine_ls_shift/esd_mean        0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00286|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0703
_reflns_number_observed          2057
_reflns_number_total             2841
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja002547j.cif
_cod_data_source_block           globomycin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00286|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00286|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6107(2)
_cod_original_sg_symbol_H-M      'P 61 '
_cod_original_formula_sum        'C32 H57 N5 O9 '
_cod_database_code               4116197