3-Butyl-1-(5-nitrobenzo[<i>c</i>][1,2]thiazol-3-yl)-3-phenyltriazene
Viktor Kettmann; Jan Lokaj; Jozef Kožíšek; Josef Přikryl; Vladimír Macháček; Acta Crystallographica Section C 60 (2004) o143–o145; doi:10.1107/S0108270103029433

data_2013869
_publ_section_title
;
 3-Butyl-1-(5-nitrobenzo[<i>c</i>][1,2]thiazol-3-yl)-3-phenyltriazene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o143
_journal_page_last               o145
_journal_paper_doi               10.1107/S0108270103029433
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H17 N5 O2 S'
_chemical_formula_moiety         'C17 H17 N5 O2 S'
_chemical_formula_sum            'C17 H17 N5 O2 S'
_chemical_formula_weight         355.42
_chemical_melting_point          399
_chemical_name_systematic
;
3-Butyl-1-(5-nitrobenzo[c][1,2]thiazol-3-yl)-3-phenyltriazene
;
_space_group_IT_number           2
_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                83.24(5)
_cell_angle_beta                 79.72(4)
_cell_angle_gamma                72.92(4)
_cell_formula_units_Z            2
_cell_length_a                   9.702(5)
_cell_length_b                   9.750(5)
_cell_length_c                   10.106(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     897.0(9)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd, 2003'
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd, 2001'
;
_computing_data_reduction
;
CrysAlis RED'
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Oxford Diffraction Xcalibur CCD '
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6600
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         1127
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                2017
_reflns_number_total             3993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1691.cif
_cod_data_source_block           Ia
_cod_database_code               2013869