Crystal structure of 2-(4-methoxyphenyl)-1,3-thiazolo[4,5-b]pyridine, C13H10N2OS
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alanazi, Saud A.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1067–1068; doi:10.1515/ncrs-2016-0053

data_8107099
_publ_section_title
;
 Crystal structure of 2-(4-methoxyphenyl)-1,3-thiazolo[4,5-b]pyridine,
 C13H10N2OS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1067
_journal_page_last               1068
_journal_paper_doi               10.1515/ncrs-2016-0053
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C13 H10 N2 O S'
_chemical_formula_sum            'C13 H10 N2 O S'
_chemical_formula_weight         242.29
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.162(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.182(3)
_cell_length_b                   5.9674(6)
_cell_length_c                   26.683(4)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3400
_cell_measurement_theta_min      3.8390
_cell_volume                     2215.5(6)
_computing_cell_refinement       'CrysAlis PRO [6]'
_computing_data_collection       'CrysAlis PRO [6]'
_computing_data_reduction        'CrysAlis PRO [6]'
_computing_molecular_graphics    'ORTEP-3 for Windows [7]'
_computing_publication_material  'WinGX [7] and CHEMDRAW Ultra [8]'
_computing_structure_refinement  'SHELXL-2013 [5]'
_computing_structure_solution    'SHELXS2013 [5]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6077
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.689
_diffrn_reflns_theta_min         3.502
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3490
_reflns_number_total             6077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0053_suppl.cif
_cod_data_source_block           bmk1547c
_cod_original_cell_volume        2215.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107099
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-4
_shelx_res_checksum              67226
_shelx_hkl_checksum              38134