10-Methyl-10<i>H</i>-phenothiazine
Malikireddy, Parvathi; Siddan, Gouthaman; Madurai, Sugunalakshmi; Chandramouleeswaran, Suvasini; Srinivasakannan, Lakshmi; IUCrData 1 (2016) x161299–; doi:10.1107/S2414314616012992

data_1543984
_publ_section_title
;
 10-Methyl-10<i>H</i>-phenothiazine
;
_journal_coeditor_code           BT4023
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161299
_journal_paper_doi               10.1107/S2414314616012992
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H11 N S'
_chemical_formula_moiety         'C13 H11 N S'
_chemical_formula_sum            'C13 H11 N S'
_chemical_formula_weight         213.29
_chemical_name_systematic
;
10-Methyl-10<i>H</i>-phenothiazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/3
_cell_angle_alpha                90
_cell_angle_beta                 106.591(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6245(7)
_cell_length_b                   6.9130(4)
_cell_length_c                   13.7792(10)
_cell_measurement_reflns_used    1567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.354
_cell_measurement_theta_min      3.085
_cell_volume                     1061.20(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'Bruker axs kappa axes2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10676
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.085
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                1567
_reflns_number_total             1868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1543984
_cod_database_fobs_code          1543984
_shelx_hkl_checksum              78735
_shelx_res_checksum              90461