Oxomemazine hydrochloride
Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Ramesh, A. R.; Acta Crystallographica Section E 67 (2011) o1875–; doi:10.1107/S1600536811025372

data_2231114
_publ_section_title
;
 Oxomemazine hydrochloride
;
_journal_coeditor_code           HB5925
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1875
_journal_paper_doi               10.1107/S1600536811025372
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 N2 O2 S +, Cl -'
_chemical_formula_moiety         'C18 H23 N2 O2 S +, Cl -'
_chemical_formula_structural     'C18 H23 N2 O2 S +, Cl -'
_chemical_formula_sum            'C18 H23 Cl N2 O2 S'
_chemical_formula_weight         366.90
_chemical_name_systematic
;
3-(5,5-dioxophenothiazin-10-yl)-<i>N</i>,<i>N</i>,2-trimethylpropanaminium
chloride
;
_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                103.478(7)
_cell_angle_beta                 90.624(7)
_cell_angle_gamma                109.852(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6364(7)
_cell_length_b                   10.4177(9)
_cell_length_c                   12.4732(10)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.04
_cell_measurement_theta_min      4.66
_cell_volume                     903.21(15)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6466
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        75.76
_diffrn_reflns_theta_max         75.76
_diffrn_reflns_theta_min         4.66
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
[XABS2 (Parkin <i>et al.</i>, 1995) in the WINGX (Farrugia
(1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+1.2778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                3120
_reflns_number_total             3598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5925.cif
_cod_data_source_block           I
_cod_database_code               2231114
_cod_database_fobs_code          2231114