8-Butylamino-1,2,5-trimethyl-7-<i>p</i>-tolyl-3-thia-4,7,9-triazacyclopenta[<i>a</i>]naphthalen-6(7<i>H</i>)-one
Cui, Ze-Ping; Liu, Jian-Chao; He, Hong-Wu; Acta Crystallographica Section E 61 (2005) o3642–o3644; doi:10.1107/S1600536805031193

data_2207395
_publ_section_title
8-Butylamino-1,2,5-trimethyl-7-<i>p</i>-tolyl-3-thia-4,7,9-triazacyclopenta[<i>a</i>]naphthalen-6(7<i>H</i>)-one
_journal_coeditor_code           WW6427
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3642
_journal_page_last               o3644
_journal_paper_doi               10.1107/S1600536805031193
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H26 N4 O S'
_chemical_formula_moiety         'C23 H26 N4 O S'
_chemical_formula_sum            'C23 H26 N4 O S'
_chemical_formula_weight         406.54
_chemical_name_systematic
;
8-Butylamino-1,2,5-trimethyl-7-p-tolyl-3-thia-4,7,9-
triazacyclopenta[a]naphthalen-6(7H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5659(19)
_cell_length_b                   9.0711(8)
_cell_length_c                   22.646(2)
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.26
_cell_volume                     4169.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11954
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0773P)^2^+3.0234P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                3493
_reflns_number_total             4535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               2207395
_cod_database_fobs_code          2207395