Tubingensin B, a Cytotoxic Carbazole Alkaloid from the Sclerotia of <i>Aspergillus tubingensis</i>
Swenson, Dale C.; TePaske, Mark R.; Baenziger, Norman C.; Gloer, James B.; Acta Crystallographica Section C 53 (1997) 1447–1449; doi:10.1107/S0108270197003776

data_2006621
_publ_section_title
;
 Tubingensin B, a Cytotoxic Carbazole Alkaloid from the Sclerotia of
 <i>Aspergillus tubingensis</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270197003776
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C28 H35 N1 O1,0.5C1 H1 Cl3'
_chemical_formula_sum            'C28.5 H35.5 Cl1.5 N O'
_chemical_formula_weight         461.28
_chemical_name_systematic        ' ?'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   22.212(5)
_cell_length_b                   11.646(4)
_cell_length_c                   19.681(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    291
_cell_measurement_theta_max      19
_cell_measurement_theta_min      9
_cell_volume                     5091(2)
_computing_cell_refinement       'CAD4 Operations Manual'
_computing_data_collection       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  'CIF VAX in MolEN'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    direct_methods_(MULTAN80;_Main_et_al.,_1980)
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9411
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_obs          .0403
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0729P)^2^+1.3659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1116
_refine_ls_wR_factor_obs         .1023
_reflns_number_observed          2108
_reflns_number_total             2369
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sx1011.cif
_cod_data_source_block           GLOR2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0729P)^2^+1.3659P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0729P)^2^+1.3659P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C28.5 H35.5 Cl1.5 N1 O1'
_cod_database_code               2006621