6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9<i>H</i>-purine
Štarha, Pavel; Popa, Igor; Dvořák, Zdeněk; Trávníček, Zdeněk; Acta Crystallographica Section E 69 (2013) o533–; doi:10.1107/S1600536813006697

data_2237744
_publ_section_title
;
 6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9<i>H</i>-purine
;
_journal_coeditor_code           ZQ2196
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o533
_journal_paper_doi               10.1107/S1600536813006697
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H23 N5 O3'
_chemical_formula_moiety         'C19 H23 N5 O3'
_chemical_formula_sum            'C19 H23 N5 O3'
_chemical_formula_weight         369.42
_chemical_name_systematic
;
6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9<i>H</i>-purine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.808(3)
_cell_angle_beta                 78.674(3)
_cell_angle_gamma                82.039(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6978(3)
_cell_length_b                   8.8318(3)
_cell_length_c                   12.1517(4)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.98
_cell_volume                     904.53(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6684
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.5406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2784
_reflns_number_total             3177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2196.cif
_cod_data_source_block           I
_cod_database_code               2237744
_cod_database_fobs_code          2237744