10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-10<i>H</i>-phenothiazine
Pan, Yu-Zhen; Wang, You-Gui; Liu, Jian-Hui; Sun, Li-Cheng; Acta Crystallographica Section E 68 (2012) o649–; doi:10.1107/S160053681200462X

data_2233896
_publ_section_title
;
 10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-10<i>H</i>-phenothiazine
;
_journal_coeditor_code           IS5065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o649
_journal_paper_doi               10.1107/S160053681200462X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N3 O S'
_chemical_formula_moiety         'C17 H15 N3 O S'
_chemical_formula_sum            'C17 H15 N3 O S'
_chemical_formula_weight         309.38
_chemical_name_systematic
;
10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-10<i>H</i>-phenothiazine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.870(4)
_cell_angle_beta                 82.569(4)
_cell_angle_gamma                63.696(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6752(4)
_cell_length_b                   8.2913(4)
_cell_length_c                   12.9469(8)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      3.04
_cell_volume                     731.91(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2004) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5348
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0547P)^2^+0.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2217
_reflns_number_total             2554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5065.cif
_cod_data_source_block           I
_cod_original_cell_volume        731.92(7)
_cod_database_code               2233896
_cod_database_fobs_code          2233896