6-Amino-5,5-diisopropyl-5<i>H</i>-pyrimidine-2,4-dione hemihydrate
Lewis, William; McKeown, Robert H.; Robinson, Ward T.; Acta Crystallographica Section E 60 (2004) o1739–o1741; doi:10.1107/S1600536804022056

data_2204383
_publ_section_title
;
 6-Amino-5,5-diisopropyl-5<i>H</i>-pyrimidine-2,4-dione hemihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1739
_journal_page_last               o1741
_journal_paper_doi               10.1107/S1600536804022056
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C10 H17 N3 O2) , 0.5H2 O'
_chemical_formula_sum            'C10 H18 N3 O2.5'
_chemical_formula_weight         220.2708
_chemical_melting_point          540
_chemical_name_common
'6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate'
_chemical_name_systematic
;
6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.918(4)
_cell_angle_beta                 89.738(4)
_cell_angle_gamma                85.213(4)
_cell_formula_units_Z            4
_cell_length_a                   9.250(3)
_cell_length_b                   10.701(3)
_cell_length_c                   12.135(4)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      54.792
_cell_measurement_theta_min      4.419
_cell_volume                     1155.6(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART  (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  SMART/CCD
_diffrn_measurement_method       '\f and \w scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.970000
_exptl_absorpt_correction_T_min  0.831412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0536P)^2^+0.2578P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                4326
_reflns_number_total             4935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6004.cif
_cod_data_source_block           1
_cod_database_code               2204383
_cod_database_fobs_code          2204383