Crystal structure of 2-(1-methylethyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alanazi, Saud A.; Kariuki, Benson M.; Acta Crystallographica Section E 71 (2015) o272–o273; doi:10.1107/S2056989015006039

data_2240543
_publ_section_title
;
 Crystal structure of 2-(1-methylethyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o272
_journal_page_last               o273
_journal_paper_doi               10.1107/S2056989015006039
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H10 N2 S'
_chemical_formula_moiety         'C9 H10 N2 S'
_chemical_formula_sum            'C9 H10 N2 S'
_chemical_formula_weight         178.25
_chemical_name_common
2-(1-Methylethyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
_chemical_name_systematic
2-(1-Methylethyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6376(2)
_cell_length_b                   10.1602(2)
_cell_length_c                   8.9254(2)
_cell_measurement_reflns_used    2276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7770
_cell_measurement_theta_min      6.3190
_cell_volume                     873.97(3)
_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 CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2848
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.952
_diffrn_reflns_theta_min         6.330
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0375P)^2^+0.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                1351
_reflns_number_total             1366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2329sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        873.98(3)
_cod_database_code               2240543
_cod_database_fobs_code          2240543
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.696
_shelx_hkl_checksum              14966
_shelx_res_checksum              94848
_shelxl_version_number           .2013