Crystal structure of 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
Price, Ivy K.; Rougeot, Celine; Hein, Jason E.; Acta Crystallographica Section E 71 (2015) o192–; doi:10.1107/S2056989015002984

data_2240446
_publ_section_title
;
 Crystal structure of
 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
;
_journal_coeditor_code           LH5746
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o192
_journal_paper_doi               10.1107/S2056989015002984
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H13 N5'
_chemical_formula_moiety         'C16 H13 N5'
_chemical_formula_sum            'C16 H13 N5'
_chemical_formula_weight         275.31
_chemical_name_systematic
;
5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6931(8)
_cell_length_b                   10.9284(6)
_cell_length_c                   18.8915(12)
_cell_measurement_reflns_used    6133
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.240
_cell_measurement_theta_min      4.196
_cell_volume                     2620.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13662
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         4.681
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.7255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2047
_reflns_number_total             2357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5746sup1.cif
_cod_data_source_block           I
_cod_database_code               2240446
_cod_database_fobs_code          2240446
_shelx_hkl_checksum              76607
_shelx_res_checksum              10355
_shelxl_version_number           2.013