2-Chloro-6-[(2,6-dimethoxybenzyl)amino]-9-isopropylpurine 0.125-hydrate
Trávníček, Zdeněk; Popa, Igor; Acta Crystallographica Section E 63 (2007) o629–o631; doi:10.1107/S1600536807000268

data_2212383
_publ_section_title
;
 2-Chloro-6-[(2,6-dimethoxybenzyl)amino]-9-isopropylpurine
 0.125-hydrate
;
_journal_coeditor_code           TK2117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o629
_journal_page_last               o631
_journal_paper_doi               10.1107/S1600536807000268
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H20 Cl N5 O2, 0.125H2 O'
_chemical_formula_moiety         'C17 H20 Cl N5 O2, 0.125(H2 O)'
_chemical_formula_sum            'C17 H20.25 Cl N5 O2.125'
_chemical_formula_weight         364.08
_chemical_melting_point          398.8(5)
_chemical_name_systematic
;
2-Chloro-6-[(2,6-dimethoxybenzyl)amino]-9-isopropylpurine 0.125-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.159(5)
_cell_length_b                   11.931(2)
_cell_length_c                   11.785(2)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.6
_cell_volume                     3532.6(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 and DIAMOND'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      109(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.035P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                2808
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '398.3--399.3' was changed to
'398.8(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '398.3--399.3' was changed to
'398.8(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3532.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212383
_cod_database_fobs_code          2212383