10-(6-Hydroxyhexa-2,4-diyn-1-yl)-10<i>H</i>-phenothiazine 5-oxide
Tabata, Hideyuki; Okuno, Tsunehisa; Acta Crystallographica Section E 68 (2012) o2214–; doi:10.1107/S1600536812027511

data_2235409
_publ_section_title
;
 10-(6-Hydroxyhexa-2,4-diyn-1-yl)-10<i>H</i>-phenothiazine 5-oxide
;
_journal_coeditor_code           FF2072
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2214
_journal_paper_doi               10.1107/S1600536812027511
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H13 N O2 S'
_chemical_formula_moiety         'C18 H13 N O2 S'
_chemical_formula_sum            'C18 H13 N O2 S'
_chemical_formula_weight         307.37
_chemical_name_systematic
;
10-(6-Hydroxyhexa-2,4-diyn-1-yl)-10<i>H</i>-phenothiazine 5-oxide
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.934(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.797(5)
_cell_length_b                   10.197(3)
_cell_length_c                   17.664(5)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      2.31
_cell_volume                     3014.3(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24445
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.9115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                5523
_reflns_number_total             6932
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ff2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235409
_cod_database_fobs_code          2235409