7-Amino-1-(3-bromophenyl)-3-cyanopyrazolo[4,3-<i>d</i>]pyrimidine
Oliveira-Campos, Ana Maria Ferreira; Rodrigues, Ligia M.; Kaja, Martin; Guilardi, Silvana; Franca, Eduardo de Faria; Ellena, Javier; Acta Crystallographica Section E 62 (2006) o5246–o5248; doi:10.1107/S1600536806043005

data_2211020
_publ_section_title
;
 7-Amino-1-(3-bromophenyl)-3-cyanopyrazolo[4,3-<i>d</i>]pyrimidine
;
_journal_coeditor_code           HB2161
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5246
_journal_page_last               o5248
_journal_paper_doi               10.1107/S1600536806043005
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H7 Br N6'
_chemical_formula_moiety         'C12 H7 Br N6'
_chemical_formula_sum            'C12 H7 Br N6'
_chemical_formula_weight         315.15
_chemical_name_systematic
;
7-Amino-1-(3-bromophenyl)-3-cyanopyrazolo[4,3-d]pyrimidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7153(3)
_cell_length_b                   7.6270(4)
_cell_length_c                   20.3497(7)
_cell_measurement_reflns_used    8516
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     1191.84(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7624
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.979
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2000
_reflns_number_total             2361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2161.cif
_cod_data_source_block           IIIa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211020
_cod_database_fobs_code          2211020