Ethyl 1-(6-chloro-3-pyridylmethyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
Hua, Tian-Jia; Sun, Feng-Mei; Liu, Wen-Ju; Qu, Yong-Nian; Acta Crystallographica Section E 64 (2008) o2351–; doi:10.1107/S1600536808034430

data_2220040
_publ_section_title
;
 Ethyl
 1-(6-chloro-3-pyridylmethyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           AT2655
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2351
_journal_paper_doi               10.1107/S1600536808034430
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H13 Cl N4 O2'
_chemical_formula_moiety         'C12 H13 Cl N4 O2'
_chemical_formula_sum            'C12 H13 Cl N4 O2'
_chemical_formula_weight         280.71
_chemical_name_systematic
;
Ethyl 1-(6-chloro-3-pyridylmethyl)-5-methyl-1<i>H</i>-1,2,3-
triazole-4-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.984(4)
_cell_length_b                   4.3919(8)
_cell_length_c                   12.040(2)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      3.27
_cell_volume                     1317.2(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9219
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0461P)^2^+0.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1991
_reflns_number_total             2450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2655.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220040
_cod_database_fobs_code          2220040