1-(3,4-Dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethyleneamino <i>N-</i>methylcarbamate
Shu-Yan Niu; Gong-Sheng Zhang; Yu-Xiang Jiang; Pu-Yong Zhang; Liang-Zhong Xu; Acta Crystallographica Section E 63 (2007) o3512–o3512; doi:10.1107/S1600536807033880

data_2214856
_publ_section_title
;
 1-(3,4-Dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethyleneamino
 <i>N-</i>methylcarbamate
;
_journal_coeditor_code           SG2181
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3512
_journal_page_last               o3512
_journal_paper_doi               10.1107/S1600536807033880
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H11 Cl2 N5 O2'
_chemical_formula_moiety         'C12 H11 Cl2 N5 O2'
_chemical_formula_sum            'C12 H11 Cl2 N5 O2'
_chemical_formula_weight         328.16
_chemical_name_systematic
;
1-(3,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyleneamino
N-methylcarbamate
;
_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           SHELXL97
_cell_angle_alpha                101.501(4)
_cell_angle_beta                 100.057(4)
_cell_angle_gamma                93.977(4)
_cell_formula_units_Z            2
_cell_length_a                   6.016(2)
_cell_length_b                   8.430(2)
_cell_length_c                   14.721(4)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.88
_cell_volume                     716.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3665
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                1863
_reflns_number_total             2497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2181.cif
_cod_data_source_block           I
_cod_original_cell_volume        716.1(3)
_cod_database_code               2214856
_cod_database_fobs_code          2214856