3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole
Hebishy, Ali M.; Elgemeie, Galal H.; Salama, Hagar T.; Jones, Peter G.; IUCrData 4 (2019) x190378–; doi:10.1107/S241431461900378X

data_1550833
_publ_section_title
;
 3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           SU4171
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190378
_journal_paper_doi               10.1107/S241431461900378X
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C10 H11 N3 O'
_chemical_formula_moiety         'C10 H11 N3 O'
_chemical_formula_sum            'C10 H11 N3 O'
_chemical_formula_weight         189.22
_chemical_name_systematic
;
3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                79.554(4)
_cell_angle_beta                 81.137(4)
_cell_angle_gamma                70.517(5)
_cell_formula_units_Z            4
_cell_length_a                   8.0664(4)
_cell_length_b                   10.0476(5)
_cell_length_c                   12.5229(5)
_cell_measurement_reflns_used    16098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0810
_cell_measurement_theta_min      3.5780
_cell_volume                     936.17(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Atlas Nova'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30281
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         76.287
_diffrn_reflns_theta_min         3.607
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.2414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3397
_reflns_number_total             3894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4171sup1.cif
_cod_data_source_block           I
_cod_database_code               1550833
_cod_database_fobs_code          1550833
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              78362
_shelx_res_checksum              18177