1-[2-(2,4-Dichlorophenyl)pentyl]-1<i>H</i>-1,2,4-triazole
Rizzoli, Corrado; Marku, Elda; Greci, Lucedio; Acta Crystallographica Section E 65 (2009) o663–; doi:10.1107/S1600536809007120

data_2221373
_publ_section_title
;
 1-[2-(2,4-Dichlorophenyl)pentyl]-1<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           HG2483
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o663
_journal_paper_doi               10.1107/S1600536809007120
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H15 Cl2 N3'
_chemical_formula_moiety         'C13 H15 Cl2 N3'
_chemical_formula_sum            'C13 H15 Cl2 N3'
_chemical_formula_weight         284.18
_chemical_name_systematic
;
1-[2-(2,4-Dichlorophenyl)pentyl]-1<i>H</i>-1,2,4-triazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.654(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.083(8)
_cell_length_b                   10.763(2)
_cell_length_c                   11.206(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      42.5
_cell_measurement_theta_min      18.4
_cell_volume                     2913.1(13)
_computing_cell_refinement       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_collection       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_reduction        '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SCHAKAL (Keller, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2737
_diffrn_reflns_theta_full        67.93
_diffrn_reflns_theta_max         67.93
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1183
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2483.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221373
_cod_database_fobs_code          2221373