9-(Cyclohexylmethyl)-6-(dimethylamino)-9<i>H</i>-purine
Kubicki, Maciej; Codding, Penelope W.; Acta Crystallographica Section E 57 (2001) o332–o334; doi:10.1107/S1600536801004329

data_2200221
_publ_section_title
;
 9-(Cyclohexylmethyl)-6-(dimethylamino)-9<i>H</i>-purine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o332
_journal_page_last               o334
_journal_paper_doi               10.1107/S1600536801004329
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C14 H21 N5'
_chemical_formula_sum            'C14 H21 N5'
_chemical_formula_weight         259.36
_chemical_name_systematic
;
9-(Cyclohexylmethyl)-6-(dimethylamino)-9H-purine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7702(5)
_cell_length_b                   11.3210(10)
_cell_length_c                   22.3900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      11
_cell_volume                     1462.13(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'ENPROC (Rettig, 1978)'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'CAD-4F four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0432
_diffrn_reflns_av_sigmaI/netI    .0544
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6589
_diffrn_reflns_theta_full        74.82
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  33
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .239
_refine_diff_density_min         -.166
_refine_ls_extinction_coef       .0173(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .0740
_refine_ls_R_factor_gt           .0567
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+0.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1244
_reflns_number_gt                2162
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6012.cif
_cod_data_source_block           I
_cod_original_cell_volume        1462.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200221
_cod_database_fobs_code          2200221