4-(1-Adamantylmethyl)-<i>N</i>-(2-chloro-9-isopropyl-9<i>H</i>-purin-6-yl)aniline
Rouchal, Michal; Nečas, Marek; Vícha, Robert; Acta Crystallographica Section E 65 (2009) o1676–; doi:10.1107/S1600536809023629

data_2222371
_publ_section_title
4-(1-Adamantylmethyl)-<i>N</i>-(2-chloro-9-isopropyl-9<i>H</i>-purin-6-yl)aniline
_journal_coeditor_code           IM2124
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1676
_journal_paper_doi               10.1107/S1600536809023629
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H30 Cl N5'
_chemical_formula_moiety         'C25 H30 Cl N5'
_chemical_formula_sum            'C25 H30 Cl N5'
_chemical_formula_weight         435.99
_chemical_melting_point          455
_chemical_name_systematic
;
4-(1-Adamantylmethyl)-<i>N</i>-(2-chloro-9-isopropyl-9<i>H</i>-purin-
6-yl)aniline
;
_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
_cell_angle_alpha                72.002(7)
_cell_angle_beta                 81.912(7)
_cell_angle_gamma                79.688(7)
_cell_formula_units_Z            4
_cell_length_a                   11.7310(10)
_cell_length_b                   13.4210(10)
_cell_length_c                   15.5310(10)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.77
_cell_volume                     2278.5(3)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.06
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4502
_reflns_number_total             7983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2124.cif
_cod_data_source_block           I
_cod_original_cell_volume        2278.4(3)
_cod_database_code               2222371
_cod_database_fobs_code          2222371