6,6-Dibenzyltetrazolo[1,5-<i>a</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione
Baruah, Pranjal K.; Gonnade, Rajesh G.; Sanjayan, Gangadhar J.; Acta Crystallographica Section E 63 (2007) o3550–o3550; doi:10.1107/S1600536807034162

data_2214571
_publ_section_title
;
 6,6-Dibenzyltetrazolo[1,5-<i>a</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione
;
_journal_coeditor_code           CF2114
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3550
_journal_page_last               o3550
_journal_paper_doi               10.1107/S1600536807034162
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H15 N5 O2'
_chemical_formula_moiety         'C18 H15 N5 O2'
_chemical_formula_sum            'C18 H15 N5 O2'
_chemical_formula_weight         333.35
_chemical_name_systematic
;
6,6-Dibenzyltetrazolo[1,5-<i>a</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.6247(13)
_cell_length_b                   16.777(3)
_cell_length_c                   22.950(4)
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.437
_cell_measurement_theta_min      2.406
_cell_volume                     3320.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0534P)^2^+0.911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1813
_reflns_number_total             2932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2114.cif
_cod_data_source_block           I
_cod_original_cell_volume        3320.8(9)
_cod_database_code               2214571
_cod_database_fobs_code          2214571