Crystal structure of 1-methoxy-5-methyl-<i>N</i>-phenyl-1.2.3-triazole-4-carboxamide
Khazhieva, Inna S.; Glukhareva, Tatiana V.; Slepukhin, Pavel A.; Morzherin, Yury Yu.; Acta Crystallographica Section E 71 (2015) o798–; doi:10.1107/S2056989015017776

data_2241165
_publ_section_title
;
 Crystal structure of
 1-methoxy-5-methyl-<i>N</i>-phenyl-1.2.3-triazole-4-carboxamide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o798
_journal_paper_doi               10.1107/S2056989015017776
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H12 N4 O2'
_chemical_formula_moiety         'C11 H12 N4 O2'
_chemical_formula_sum            'C11 H12 N4 O2'
_chemical_formula_weight         232.25
_chemical_melting_point          310
_chemical_name_systematic
;
1-Methoxy-5-methyl-<i>N</i>-phenyl-triazole-4-carboxamide
;
_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'
_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           Olex2
_cell_angle_alpha                90.00
_cell_angle_beta                 100.367(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4637(8)
_cell_length_b                   6.4345(13)
_cell_length_c                   15.822(3)
_cell_measurement_reflns_used    1077
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.90
_cell_volume                     1148.0(3)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2006)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2006)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2006)
;
_computing_molecular_graphics
;
publCIF (Westrip, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Agilent Xcalibur S CCD'
_diffrn_measurement_method       'omega 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7259
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1077
_reflns_number_total             2302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7511sup1.cif
_cod_data_source_block           I
_cod_database_code               2241165
_cod_database_fobs_code          2241165