Crystal structure of 4-amino-1-benzyl-1,2,4-triazolin-5-one
Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig; Acta Crystallographica Section E 70 (2014) o1083–o1084; doi:10.1107/S160053681401931X

data_2239953
_publ_section_title
;
 Crystal structure of 4-amino-1-benzyl-1,2,4-triazolin-5-one
;
_journal_coeditor_code           FJ2680
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1083
_journal_page_last               o1084
_journal_paper_doi               10.1107/S160053681401931X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H10 N4 O'
_chemical_formula_moiety         'C9 H10 N4 O'
_chemical_formula_sum            'C9 H10 N4 O'
_chemical_formula_weight         190.21
_chemical_name_systematic
;
4-Amino-1-benzyl-1,2,4-triazolin-5-one
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.003(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0861(8)
_cell_length_b                   4.1690(2)
_cell_length_c                   12.3694(6)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.9272
_cell_measurement_theta_min      3.6797
_cell_volume                     904.95(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7377
_diffrn_reflns_theta_full        68.04
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         5.04
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                1448
_reflns_number_total             1613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2680sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        904.95(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239953
_cod_database_fobs_code          2239953