2-Chloro-<i>N</i>-cyclopropyl-9-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl)-9<i>H</i>-purin-6-amine
Neng-Qiang Wang; Ting-Ting Mao; Acta Crystallographica Section E 63 (2007) o3588–o3588; doi:10.1107/S1600536807035192

data_2214592
_publ_section_title
2-Chloro-<i>N</i>-cyclopropyl-9-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl)-9<i>H</i>-purin-6-amine
_journal_coeditor_code           CI2415
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3588
_journal_page_last               o3588
_journal_paper_doi               10.1107/S1600536807035192
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H16 Cl N5 O'
_chemical_formula_moiety         'C13 H16 Cl N5 O'
_chemical_formula_sum            'C13 H16 Cl N5 O'
_chemical_formula_weight         293.76
_chemical_name_systematic
;
2-Chloro-<i>N</i>-cyclopropyl-9-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl)-
9<i>H</i>-purin-6-amine
;
_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                111.380(5)
_cell_angle_beta                 96.954(4)
_cell_angle_gamma                94.531(5)
_cell_formula_units_Z            4
_cell_length_a                   11.385(4)
_cell_length_b                   11.686(4)
_cell_length_c                   11.692(4)
_cell_measurement_reflns_used    809
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.353
_cell_measurement_theta_min      2.831
_cell_volume                     1425.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6270
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                3410
_reflns_number_total             5203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2415.cif
_cod_data_source_block           I
_cod_database_code               2214592
_cod_database_fobs_code          2214592