Crystal structure of 10-ethyl-7-(9-ethyl-9<i>H</i>-carbazol-3-yl)-10<i>H</i>-phenothiazine-3-carbaldehyde
Mahalakshmi, Vairavan; Gouthaman, Siddan; Sugunalakshmi, Madurai; Bargavi, Srinivasan; Lakshmi, Srinivasakannan; Acta Crystallographica Section E 73 (2017) 726–728; doi:10.1107/S2056989017005540

data_2242218
_publ_section_title
;
 Crystal structure of
 10-ethyl-7-(9-ethyl-9<i>H</i>-carbazol-3-yl)-10<i>H</i>-phenothiazine-3-carbaldehyde
;
_journal_coeditor_code           SU5357
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              726
_journal_page_last               728
_journal_paper_doi               10.1107/S2056989017005540
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C29 H24 N2 O S'
_chemical_formula_moiety         'C29 H24 N2 O S'
_chemical_formula_sum            'C29 H24 N2 O S'
_chemical_formula_weight         448.56
_chemical_name_systematic
10-Ethyl-7-(9-ethyl-9<i>H</i>-carbazol-3-yl)-10<i>H</i>-phenothiazine-3-carbaldehyde
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.681(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4677(6)
_cell_length_b                   25.7169(13)
_cell_length_c                   9.5704(5)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.35
_cell_volume                     2264.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'Bruker axs kappa axes2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25526
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2974
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5357sup1.cif
_cod_data_source_block           I
_cod_database_code               2242218
_cod_database_fobs_code          2242218
_shelx_hkl_checksum              31206
_shelx_res_checksum              78829