6-[3-(<i>p</i>-Tolylsulfonylamino)propyl]diquinothiazine
Jeleń, Małgorzata; Shkurenko, Aleksander; Suwińska, Kinga; Pluta, Krystian; Morak-Młodawska, Beata; Acta Crystallographica Section E 69 (2013) o972–o973; doi:10.1107/S1600536813013950

data_2237838
_publ_section_title
;
 6-[3-(<i>p</i>-Tolylsulfonylamino)propyl]diquinothiazine
;
_journal_coeditor_code           GK2566
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o972
_journal_page_last               o973
_journal_paper_doi               10.1107/S1600536813013950
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C28 H24 N4 O2 S2'
_chemical_formula_moiety         'C28 H24 N4 O2 S2'
_chemical_formula_sum            'C28 H24 N4 O2 S2'
_chemical_formula_weight         512.63
_chemical_name_common
;
6-[3-(<i>p</i>-Tolylsulfonylamino)propyl]diquinothiazine
;
_chemical_name_systematic
<i>N</i>-[3-(Diquino[3,2-<i>b</i>;2',3'-<i>e</i>][1,4]thiazin-6-yl)propyl]-4-methylbenzenesulfonamide
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_cell_angle_alpha                80.735(2)
_cell_angle_beta                 81.959(2)
_cell_angle_gamma                77.999(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3986(3)
_cell_length_b                   10.3793(3)
_cell_length_c                   12.6207(3)
_cell_measurement_reflns_used    16661
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      3.28
_cell_volume                     1181.30(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent SuperNova Dual (Cu at zero, Eos)'
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_exptl_absorpt_correction_T_min  0.937
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012) and Clark & Reid (1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.34
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_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                6770
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_reflns_threshold_expression     >2\s(I)
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_cod_data_source_block           I
_cod_database_code               2237838
_cod_database_fobs_code          2237838