2-Chloro-6-(2-furyl)-9-(4-methoxybenzyl)-9<i>H</i>-purine
Braendvang, Morten; Gundersen, Lise-Lotte; Acta Crystallographica Section C 63 (2007) o274–o276; doi:10.1107/S0108270107011596

data_2015953
_publ_section_title
;
 2-Chloro-6-(2-furyl)-9-(4-methoxybenzyl)-9<i>H</i>-purine
;
_journal_coeditor_code           LN3042
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o274
_journal_page_last               o276
_journal_paper_doi               10.1107/S0108270107011596
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 Cl N4 O2'
_chemical_formula_moiety         'C17 H13 Cl N4 O2'
_chemical_formula_sum            'C17 H13 Cl N4 O2'
_chemical_formula_weight         340.76
_chemical_melting_point          188
_chemical_name_systematic
;
2-Chloro-6-(2-furyl)-9-(4-methoxybenzyl)-9H-purine
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6963(4)
_cell_length_b                   24.5966(11)
_cell_length_c                   14.3247(7)
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      39.72
_cell_measurement_theta_min      2.49
_cell_volume                     3064.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Version 1.08; Farrugia, 1997) and
POV-Ray for Windows (Cason, 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 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0394
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49273
_diffrn_reflns_theta_full        39.5
_diffrn_reflns_theta_max         40.2
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.302
_refine_ls_abs_structure_details 'Flack (1983), with 8178 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         17784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                12073
_reflns_number_total             17784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3042.cif
_cod_data_source_block           I
_cod_database_code               2015953
_cod_database_fobs_code          2015953