7-Azathieno[3,2-<i>c</i>]cinnoline
Hansen, Lars Kr.; Stockmann, Vegar; Fiksdahl, Anne; Acta Crystallographica Section E 63 (2007) o3290–o3290; doi:10.1107/S1600536807029947

data_2214389
_publ_section_title
;
 7-Azathieno[3,2-<i>c</i>]cinnoline
;
_journal_coeditor_code           SG2180
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3290
_journal_page_last               o3290
_journal_paper_doi               10.1107/S1600536807029947
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H5 N3 S'
_chemical_formula_moiety         'C9 H5 N3 S'
_chemical_formula_sum            'C9 H5 N3 S'
_chemical_formula_weight         187.22
_chemical_name_common
;
7-Azathieno[3,2-c]cinnoline
;
_chemical_name_systematic
;
pyrido[4,3-e]thieno[3,2-c]pyridazine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0233(13)
_cell_length_b                   15.969(3)
_cell_length_c                   3.8690(10)
_cell_measurement_reflns_used    2489
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     804.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5659
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983), 678 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1623
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1368
_reflns_number_total             1623
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sg2180.cif
_cod_data_source_block           I
_cod_database_code               2214389
_cod_database_fobs_code          2214389