Thionation of bisindole derivatives with P4S10 or elemental sulfur
Janosik, Tomasz; Bergman, Jan; Stensland, Birgitta; Stålhandske, Claes; Journal of the Chemical Society, Perkin Transactions 1  (2002) 330–; doi:10.1039/b109840c

data_7216614
_publ_section_title
;
 Thionation of bisindole derivatives with P4S10 or elemental sulfur
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              330
_journal_paper_doi               10.1039/b109840c
_journal_year                    2002
_chemical_compound_source        'Novum /recryst. from DMF'
_chemical_formula_moiety         'C19 H17 N3 O S4 '
_chemical_formula_sum            'C19 H17 N3 O S4'
_chemical_formula_weight         431.621
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.15(1)
_cell_angle_beta                 101.98(1)
_cell_angle_gamma                114.11(1)
_cell_formula_units_Z            2
_cell_length_a                   8.597(1)
_cell_length_b                   10.120(1)
_cell_length_c                   13.311(1)
_cell_measurement_temperature    295(2)
_cell_volume                     1024.3(2)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8076
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.04
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       3181(757)
_refine_ls_extinction_expression
;
equ(22) p292 'Crystallographic Computing' (1970)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_gt    1.015
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         3949
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.055
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.054
_reflns_d_resolution_high        0.63
_reflns_d_resolution_low         1.87
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_gt                3949
_reflns_number_total             8075
_reflns_threshold_expression     'I> 4.00 sigma(I)'
_cod_data_source_file            b109840c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temp' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1           '
_cod_original_formula_sum        'C19 H17 N3 O S4 '
_cod_database_code               7216614