6-(2-Benzofuryl)-2-chloro-9-[(4-methoxyphenyl)methyl]-9<i>H</i>-purine
Braendvang, Morten; Gundersen, Lise-Lotte; Acta Crystallographica Section E 63 (2007) o3036–o3037; doi:10.1107/S1600536807022647

data_2214004
_publ_section_title
;
 6-(2-Benzofuryl)-2-chloro-9-[(4-methoxyphenyl)methyl]-9<i>H</i>-purine
;
_journal_coeditor_code           XU2252
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3036
_journal_page_last               o3037
_journal_paper_doi               10.1107/S1600536807022647
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 Cl N4 O2'
_chemical_formula_moiety         'C21 H15 Cl N4 O2'
_chemical_formula_sum            'C21 H15 Cl N4 O2'
_chemical_formula_weight         390.82
_chemical_name_systematic
;
6-(2-Benzofuryl)-2-chloro-9-[(4-methoxyphenyl)methyl]-9H-purine
;
_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                 114.876(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0721(8)
_cell_length_b                   28.668(3)
_cell_length_c                   8.3764(9)
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.77
_cell_volume                     1758.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Version 1.08; 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 0.996
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16890
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.42
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0045(10)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.2117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3366
_reflns_number_total             4334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2252.cif
_cod_data_source_block           I
_cod_original_cell_volume        1758.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214004
_cod_database_fobs_code          2214004