Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
Chen, Xiao-Bao; Sun, Feng-Mei; Xu, Jing; Ma, Zuan; Zheng, Ai-Hua; Acta Crystallographica Section E 64 (2008) o2402–o2403; doi:10.1107/S1600536808037914

data_2220057
_publ_section_title
;Ethyl
 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           AT2677
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2402
_journal_page_last               o2403
_journal_paper_doi               10.1107/S1600536808037914
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H11 Cl N4 O2 S'
_chemical_formula_moiety         'C10 H11 Cl N4 O2 S'
_chemical_formula_sum            'C10 H11 Cl N4 O2 S'
_chemical_formula_weight         286.74
_chemical_name_systematic
;
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-
triazole-4-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                65.892(2)
_cell_angle_beta                 67.938(2)
_cell_angle_gamma                80.641(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9692(14)
_cell_length_b                   9.1656(16)
_cell_length_c                   10.4430(18)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.43
_cell_volume                     645.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4630
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2005
_reflns_number_total             2332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2677.cif
_cod_data_source_block           I
_cod_original_cell_volume        645.23(19)
_cod_database_code               2220057
_cod_database_fobs_code          2220057