(<i>Z</i>)-3-Methyl-<i>N</i>-(7-nitroacridin-3-yl)-2,3-dihydro-1,3-benzothiazol-2-imine from laboratory powder diffraction data
Vallcorba, Oriol; Latorre, Sonia; Alcobé, Xavier; Miravitlles, Carles; Rius, Jordi; Acta Crystallographica Section C 67 (2011) o425–o427; doi:10.1107/S0108270111039916

data_2018292
_publ_section_title
;
 (<i>Z</i>)-3-Methyl-<i>N</i>-(7-nitroacridin-3-yl)-2,3-dihydro-1,3-benzothiazol-2-imine
 from laboratory powder diffraction data
;
_journal_coeditor_code           LG3066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o425
_journal_page_last               o427
_journal_paper_doi               10.1107/S0108270111039916
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H14 N4 O2 S'
_chemical_formula_moiety         'C21 H14 N4 O2 S'
_chemical_formula_sum            'C21 H14 N4 O2 S'
_chemical_formula_weight         386.43
_chemical_name_systematic
;
(<i>Z</i>)-3-Methyl-<i>N</i>-(7-nitroacridin-3-yl)-2,3-dihydro-
1,3-benzothiazol-2-imine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.627(4)
_cell_length_b                   12.5071(10)
_cell_length_c                   7.5769(4)
_cell_measurement_temperature    298
_cell_volume                     3471.0(5)
_computing_cell_refinement       'DAJUST2 (Rius, 2010)'
_computing_data_collection       'X'pert Data Collector (PANalytical, 2003)'
_computing_data_reduction        'X'pert Highscore (PANalytical, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'RIBOLS (Rius, 2009)'
_computing_structure_solution    'TALP (Rius <i>et al.</i>, 2011)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD'
_diffrn_radiation_monochromator  'Ge 220'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1600.0
_pd_block_diffractogram_id       iminoMe
_pd_char_colour                  orange
_pd_instr_location
;
Unitat de Difracci\'o de Raigs X, Centres Cient\'ifics i Tecnol\`ogics,
Universitat de Barcelona, Llu\'is Sol\'e i Sabaris 1, 08028 Barcelona, Spain
;
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        55.987
_pd_meas_2theta_range_min        3.508
_pd_meas_number_of_points        3087
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        55.97
_pd_proc_2theta_range_min        4.41
_pd_proc_ls_background_function
'linear extrapolation of automatically determined points'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_expected     0.026
_pd_proc_ls_prof_wR_factor       0.044
_pd_proc_number_of_points        3034
_pd_proc_wavelength              1.54059
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.800
_refine_ls_goodness_of_fit_all   1.667
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_restraints     109
_refine_ls_shift/su_max          0.05
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            lg3066.cif
_cod_data_source_block           IB
_cod_original_cell_volume        3470.9(4)
_cod_database_code               2018292