Crystal structure of 2-(3-nitrophenyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.; Acta Crystallographica Section E 71 (2015) o877–; doi:10.1107/S2056989015019118

data_2241249
_publ_section_title
;
 Crystal structure of 2-(3-nitrophenyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o877
_journal_paper_doi               10.1107/S2056989015019118
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H7 N3 O2 S'
_chemical_formula_moiety         'C12 H7 N3 O2 S'
_chemical_formula_sum            'C12 H7 N3 O2 S'
_chemical_formula_weight         257.27
_chemical_name_systematic
;
2-(3-Nitrophenyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.122(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5596(2)
_cell_length_b                   9.8733(2)
_cell_length_c                   11.5606(3)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      73.7710
_cell_measurement_theta_min      5.8970
_cell_volume                     1080.20(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4063
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.804
_diffrn_reflns_theta_min         5.919
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.2004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                1930
_reflns_number_total             2104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7519sup1.cif
_cod_data_source_block           I
_cod_database_code               2241249
_cod_database_fobs_code          2241249
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              88215
_shelx_res_checksum              79362
_shelxl_version_number           .2013