Crystal structure of (<i>S</i>)-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) o220–o221; doi:10.1107/S2056989015002996

data_2240474
_publ_section_title
;
 Crystal structure of
 (<i>S</i>)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
;
_journal_coeditor_code           HB7347
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o220
_journal_page_last               o221
_journal_paper_doi               10.1107/S2056989015002996
_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
;
(<i>S</i>)-5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.8220(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7736(2)
_cell_length_b                   8.8396(2)
_cell_length_c                   17.6810(4)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.244
_cell_measurement_theta_min      2.529
_cell_volume                     1355.03(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX Cu'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21873
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         2.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'Clear colorless'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2194 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4822
_reflns_number_total             4926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7347sup1.cif
_cod_data_source_block           I
_cod_database_code               2240474
_cod_database_fobs_code          2240474
_shelx_hkl_checksum              39471
_shelx_res_checksum              58092
_shelxl_version_number           2.013