6-(4-Hydroxybenzylamino)purin-3-ium chloride: a protonated form of <i>para</i>-topoline
Trávníček, Zdeněk; George, Kara M.; Matiková-Maľarová, Miroslava; Baran, Peter; Acta Crystallographica Section E 63 (2007) o3859–o3859; doi:10.1107/S1600536807039979

data_2215279
_publ_section_title
;
 6-(4-Hydroxybenzylamino)purin-3-ium chloride: a protonated form of
 <i>para</i>-topoline
;
_journal_coeditor_code           TK2186
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3859
_journal_page_last               o3859
_journal_paper_doi               10.1107/S1600536807039979
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H12 N5 O +, Cl -'
_chemical_formula_moiety         'C12 H12 N5 O +, Cl -'
_chemical_formula_sum            'C12 H12 Cl N5 O'
_chemical_formula_weight         277.72
_chemical_name_systematic
;
6-(4-Hydroxybenzylamino)purin-3-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 99.457(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.25030(10)
_cell_length_b                   25.5022(7)
_cell_length_c                   11.3995(3)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      3.0
_cell_volume                     1218.82(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.361
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       'rotation method, \w'
_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  0.009
_diffrn_reflns_av_sigmaI/netI    0.006
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10101
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.030
_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^)+(0.0385P)^2^+0.7626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                2034
_reflns_number_total             2132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2186.cif
_cod_data_source_block           I
_cod_original_cell_volume        1218.82(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215279
_cod_database_fobs_code          2215279