10-(Prop-2-yn-1-yl)-2,7-diazaphenothiazine
Morak-Młodawska, Beata; Suwińska, Kinga; Pluta, Krystian; Jeleń, Małgorzata; Acta Crystallographica Section E 68 (2012) o1590–o1591; doi:10.1107/S1600536812018879

data_2235001
_publ_section_title
;
 10-(Prop-2-yn-1-yl)-2,7-diazaphenothiazine
;
_journal_coeditor_code           GK2475
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1590
_journal_page_last               o1591
_journal_paper_doi               10.1107/S1600536812018879
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H9 N3 S'
_chemical_formula_moiety         'C13 H9 N3 S'
_chemical_formula_sum            'C13 H9 N3 S'
_chemical_formula_weight         239.29
_chemical_name_common
;
10-(prop-2-yn-1-yl)dipyrido[3,4-<i>b</i>:3',4'-<i>e</i>][1,4]thiazine
;
_chemical_name_systematic
;
10-(Prop-2-yn-1-yl)-2,7-diazaphenothiazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.212(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1150(9)
_cell_length_b                   10.1909(6)
_cell_length_c                   7.6749(5)
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.54
_cell_volume                     1070.20(12)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor,  1997)'
_computing_data_collection       'COLLECT  (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK  (Otwinowski & Minor,  1997)'
_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(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer upgraded  with APEXII detector'
_diffrn_measurement_method       '\w scan'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7015
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.39
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+1.4885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2011
_reflns_number_total             2407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2475.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235001
_cod_database_fobs_code          2235001