<i>N</i>-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9<i>H</i>-purin-6-amine
Trávníček, Zdeněk; Popa, Igor; Dvořák, Zdeněk; Štarha, Pavel; Acta Crystallographica Section E 69 (2013) o588–; doi:10.1107/S1600536813007721

data_2237675
_publ_section_title
;
 <i>N</i>-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9<i>H</i>-purin-6-amine
;
_journal_coeditor_code           NG5319
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o588
_journal_paper_doi               10.1107/S1600536813007721
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H19 N5 O2'
_chemical_formula_moiety         'C17 H19 N5 O2'
_chemical_formula_sum            'C17 H19 N5 O2'
_chemical_formula_weight         325.37
_chemical_name_systematic
;
<i>N</i>-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9<i>H</i>-purin-6-amine
;
_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'
_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                 90.4360(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.87210(19)
_cell_length_b                   8.37534(17)
_cell_length_c                   20.7445(4)
_cell_measurement_reflns_used    11022
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      2.94
_cell_volume                     1541.41(5)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i>  (Agilent, 2012)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2011)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0396P)^2^+0.7716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2415
_reflns_number_total             2719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5319.cif
_cod_data_source_block           I
_cod_original_cell_volume        1541.42(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237675
_cod_database_fobs_code          2237675