Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
Shen, Shi-De; Feng, Xiao-Dong; Yang, Wei-Hua; Yao, Chang-Sheng; Acta Crystallographica Section E 66 (2010) o2421–; doi:10.1107/S1600536810033842

data_2227321
_publ_section_title
;
 Ethyl
 7-(4-bromophenyl)-5-trifluoromethyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           CI5159
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2421
_journal_paper_doi               10.1107/S1600536810033842
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H11 Br F3 N5 O2'
_chemical_formula_moiety         'C14 H11 Br F3 N5 O2'
_chemical_formula_sum            'C14 H11 Br F3 N5 O2'
_chemical_formula_weight         418.19
_chemical_name_systematic
;
Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7-
dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
;
_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                 92.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.773(2)
_cell_length_b                   10.4716(11)
_cell_length_c                   7.8700(8)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1545.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18785
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_T_max  0.6409
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2547
_reflns_number_total             3681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227321
_cod_database_fobs_code          2227321