Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)benzoate
Ünver, Yasemin; Köysal, Yavuz; Tanak, Hasan; Ünlüer, Dilek; Işık, Şamil; Acta Crystallographica Section E 66 (2010) o1294–; doi:10.1107/S160053681001603X

data_2226055
_publ_section_title
;
 Ethyl
 4-(3-ethyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)benzoate
;
_journal_coeditor_code           BT5258
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1294
_journal_paper_doi               10.1107/S160053681001603X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H15 N3 O3'
_chemical_formula_moiety         'C13 H15 N3 O3'
_chemical_formula_sum            'C13 H15 N3 O3'
_chemical_formula_weight         261.28
_chemical_name_systematic
;
Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.063(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6111(11)
_cell_length_b                   4.0970(2)
_cell_length_c                   24.172(2)
_cell_measurement_reflns_used    10833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.52
_cell_volume                     1327.21(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8189
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0488P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1606
_reflns_number_total             2581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5258.cif
_cod_data_source_block           I
_cod_original_cell_volume        1327.20(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226055
_cod_database_fobs_code          2226055