4-(2-Furyl)-1-(4-methoxybenzyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
Brændvang, Morten; Gundersen, Lise-Lotte; Acta Crystallographica Section E 63 (2007) o2849–o2849; doi:10.1107/S1600536807021952

data_2214001
_publ_section_title
;
 4-(2-Furyl)-1-(4-methoxybenzyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
;
_journal_coeditor_code           XU2248
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2849
_journal_page_last               o2849
_journal_paper_doi               10.1107/S1600536807021952
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H14 N4 O2'
_chemical_formula_moiety         'C17 H14 N4 O2'
_chemical_formula_sum            'C17 H14 N4 O2'
_chemical_formula_weight         306.32
_chemical_name_systematic
;
4-(2-Furyl)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4,d]pyrimidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.485(3)
_cell_angle_beta                 74.209(3)
_cell_angle_gamma                61.065(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2163(15)
_cell_length_b                   8.4765(15)
_cell_length_c                   12.437(2)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     714.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
POV-Ray for Windows (Persistence of Vision Pty. Ltd, 2004)
;
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5825
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.8
_diffrn_reflns_theta_min         1.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                2422
_reflns_number_total             3187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2248.cif
_cod_data_source_block           I
_cod_database_code               2214001
_cod_database_fobs_code          2214001