4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
Öztürk Yildirim, Sema; Butcher, Ray J.; Ünlüer, Dilek; Köysal, Yavuz; Acta Crystallographica Section E 68 (2012) o1651–o1652; doi:10.1107/S1600536812019447

data_2235065
_publ_section_title
;
 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           HG5217
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1651
_journal_page_last               o1652
_journal_paper_doi               10.1107/S1600536812019447
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H17 N3 O2'
_chemical_formula_moiety         'C13 H17 N3 O2'
_chemical_formula_sum            'C13 H17 N3 O2'
_chemical_formula_weight         247.30
_chemical_name_systematic
;
4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 111.8715(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   26.2670(4)
_cell_length_b                   26.3371(4)
_cell_length_c                   15.9037(3)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4647
_cell_measurement_theta_min      2.9917
_cell_volume                     10210.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20766
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.65
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983), 1607 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0694P)^2^+1.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                11392
_reflns_number_total             12229
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235065
_cod_database_fobs_code          2235065