1-Benzyl-4-(naphthalen-1-yl)-1<i>H</i>-1,2,3-triazole
Sarmiento-Sánchez, Juan I.; Aguirre, Gerardo; Rivero, Ignacio A.; Acta Crystallographica Section E 67 (2011) o1856–; doi:10.1107/S1600536811019994

data_2230637
_publ_section_title
;
 1-Benzyl-4-(naphthalen-1-yl)-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           FL2334
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1856
_journal_paper_doi               10.1107/S1600536811019994
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H15 N3'
_chemical_formula_moiety         'C19 H15 N3'
_chemical_formula_sum            'C19 H15 N3'
_chemical_formula_weight         285.34
_chemical_name_systematic
;
1-Benzyl-4-(naphthalen-1-yl)-1<i>H</i>-1,2,3-triazole
;
_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                 102.701(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.896(2)
_cell_length_b                   11.038(3)
_cell_length_c                   14.136(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      4.64
_cell_volume                     1506.3(7)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3663
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        5.39
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0839P)^2^+0.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                1730
_reflns_number_total             3471
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2334.cif
_cod_data_source_block           I
_cod_original_cell_volume        1506.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230637
_cod_database_fobs_code          2230637