3-Ethyl-4-[3-(1<i>H</i>-imidazol-1-yl)propyl]-5-phenyl-4<i>H</i>-1,2,4-triazole dihydrate
Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ünlüer, Dilek; Düğdü, Esra; Varghesee, Babu; Acta Crystallographica Section E 66 (2010) o2777–o2778; doi:10.1107/S160053681003936X

data_2227718
_publ_section_title
;
 3-Ethyl-4-[3-(1<i>H</i>-imidazol-1-yl)propyl]-5-phenyl-4<i>H</i>-1,2,4-triazole
 dihydrate
;
_journal_coeditor_code           JH2213
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2777
_journal_page_last               o2778
_journal_paper_doi               10.1107/S160053681003936X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H19 N5, 2H2 O'
_chemical_formula_moiety         'C16 H19 N5 , 2(H2 O)'
_chemical_formula_sum            'C16 H23 N5 O2'
_chemical_formula_weight         317.39
_chemical_name_systematic
;
3-Ethyl-4-[3-(1<i>H</i>-imidazol-1-yl)propyl]-5-phenyl-4<i>H</i>-1,2,4-triazole
dihydrate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.602(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0787(16)
_cell_length_b                   9.8428(8)
_cell_length_c                   16.3289(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1715.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 Diffractometer'
_diffrn_measurement_method       '\w-2\t scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3030
_diffrn_reflns_theta_full        64.94
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North <i>et al.</i> (1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0246(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0676P)^2^+0.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2166
_reflns_number_total             2868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2227718
_cod_database_fobs_code          2227718