2-[1-(1-Naphthyl)-1<i>H</i>-1,2,3-triazol-4-yl]pyridine
Happ, Bobby; Hoogenboom, Richard; Winter, Andreas; Hager, Martin D.; Baumann, Stefan O.; Kickelbick, Guido; Schubert, Ulrich S.; Acta Crystallographica Section E 65 (2009) o1146–; doi:10.1107/S160053680901407X

data_2221856
_publ_section_title
;
 2-[1-(1-Naphthyl)-1<i>H</i>-1,2,3-triazol-4-yl]pyridine
;
_journal_coeditor_code           WN2322
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1146
_journal_paper_doi               10.1107/S160053680901407X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H12 N4'
_chemical_formula_moiety         'C17 H12 N4'
_chemical_formula_sum            'C17 H12 N4'
_chemical_formula_weight         272.31
_chemical_name_systematic
;
2-[1-(1-Naphthyl)-1<i>H</i>-1,2,3-triazol-4-yl]pyridine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6378(4)
_cell_length_b                   9.3228(4)
_cell_length_c                   25.0592(9)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.931
_cell_measurement_theta_min      2.388
_cell_volume                     2718.85(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'CARINE (Boudias & Monceau, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       \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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_interval_time  15
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0842P)^2^+0.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1934
_reflns_number_total             2391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2322.cif
_cod_data_source_block           I
_cod_original_cell_volume        2718.84(18)
_cod_database_code               2221856
_cod_database_fobs_code          2221856