<i>trans</i>-4-(2-Amino-5-bromo-6-methylpyrimidin-4-ylamino)-1-methylcyclohexanol
Hoffman, Jacqui E.; Cheng, Henry; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex; Acta Crystallographica Section E 65 (2009) o2374–; doi:10.1107/S1600536809035533

data_2223273
_publ_section_title
<i>trans</i>-4-(2-Amino-5-bromo-6-methylpyrimidin-4-ylamino)-1-methylcyclohexanol
_journal_coeditor_code           BG2293
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2374
_journal_paper_doi               10.1107/S1600536809035533
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H19 Br N4 O'
_chemical_formula_moiety         'C12 H19 Br N4 O'
_chemical_formula_sum            'C12 H19 Br N4 O'
_chemical_formula_weight         315.22
_chemical_name_common            00110686-0308-c
_chemical_name_systematic
;
<i>trans</i>-4-(2-Amino-5-bromo-6-methylpyrimidin-4-ylamino)-1-
methylcyclohexanol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.053(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9514(18)
_cell_length_b                   7.1879(11)
_cell_length_c                   19.566(4)
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     1399.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Siemens P4 with 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  0.030
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8853
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    2.93
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max_lt       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^)+(0.0567P)^2^+0.5508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2500
_reflns_number_total             3251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223273
_cod_database_fobs_code          2223273