4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-4<i>H</i>-1,2,4-triazole monohydrate
Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ünlüer, Dilek; Kör, Gülcan; Ramamurthi, K.; Acta Crystallographica Section E 66 (2010) o3150–o3151; doi:10.1107/S160053681004571X

data_2228431
_publ_section_title
;
 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-4<i>H</i>-1,2,4-triazole
 monohydrate
;
_journal_coeditor_code           JH2226
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3150
_journal_page_last               o3151
_journal_paper_doi               10.1107/S160053681004571X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H17 N5 S , H2 O'
_chemical_formula_moiety         'C14 H17 N5 S , (H2 O)'
_chemical_formula_sum            'C14 H19 N5 O S'
_chemical_formula_weight         305.40
_chemical_name_systematic
;
4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-
4<i>H</i>-1,2,4-triazole monohydrate
;
_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                 99.360(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5584(12)
_cell_length_b                   9.4873(10)
_cell_length_c                   17.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1578.7(4)
_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
'PLATON (Spek, 2009) and 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_detector_area_resol_mean 2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2855
_diffrn_reflns_theta_full        64.93
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7052
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.336
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.5509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2336
_reflns_number_total             2679
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228431
_cod_database_fobs_code          2228431