7-Azathieno[2,3-<i>c</i>]cinnoline
Hansen, Lars Kr.; Stockmann, Vegar; Fiksdahl, Anne; Acta Crystallographica Section E 63 (2007) o3896–o3896; doi:10.1107/S1600536807041335

data_2215105
_publ_section_title
;
 7-Azathieno[2,3-<i>c</i>]cinnoline
;
_journal_coeditor_code           GK2090
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3896
_journal_page_last               o3896
_journal_paper_doi               10.1107/S1600536807041335
_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[2,3-<i>c</i>]cinnoline
;
_chemical_name_systematic
;
pyrido[4,3-<i>e</i>]thieno[2,3-<i>c</i>]pyridazine
;
_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           SHELXL97
_cell_angle_alpha                104.172(3)
_cell_angle_beta                 101.376(4)
_cell_angle_gamma                107.042(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8340(18)
_cell_length_b                   7.656(2)
_cell_length_c                   8.847(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     410.63(18)
_computing_cell_refinement
'CELDIM in CAD-4-PC Software (Enraf--Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1992)'
_computing_data_reduction        'XCAD (McArdle & Higgins, 1995)'
_computing_molecular_graphics
;
ORTEX (McArdle, 1995) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  'OSCAIL (McArdle, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2646
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[ABSCALC in OSCAIL (McArdle & Daly, 1999; North <i>et al.</i>,  1968)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                1805
_reflns_number_total             2387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2090.cif
_cod_data_source_block           I
_cod_database_code               2215105
_cod_database_fobs_code          2215105