Ethyl 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-1<i>H</i>-1,2,3-triazole-4-carboxylate
Chen, Xiao-Bao; Sun, Feng-Mei; Gao, Hai-Tao; Xu, Jing; Zheng, Ai-Hua; Acta Crystallographica Section E 64 (2008) o2352–; doi:10.1107/S1600536808037197

data_2220056
_publ_section_title
;Ethyl
 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           AT2675
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2352
_journal_paper_doi               10.1107/S1600536808037197
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H16 Cl N5 O3'
_chemical_formula_moiety         'C14 H16 Cl N5 O3'
_chemical_formula_sum            'C14 H16 Cl N5 O3'
_chemical_formula_weight         337.77
_chemical_name_systematic
;
Ethyl 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-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                 90.9800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8823(17)
_cell_length_b                   6.3134(6)
_cell_length_c                   15.3065(15)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.66
_cell_volume                     1631.2(3)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10092
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.5005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2551
_reflns_number_total             2980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2675.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220056
_cod_database_fobs_code          2220056