6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3<i>H</i>)-one dihydrate
Fun, Hoong-Kun; Balasubramani, Kasthuri; Hazra, Anita; Kumar Das, Manas; Goswami, Shyamaprosad; Acta Crystallographica Section E 65 (2009) o1484–o1485; doi:10.1107/S1600536809019461

data_2222261
_publ_section_title
;
 6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3<i>H</i>)-one dihydrate
;
_journal_coeditor_code           CI2809
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1484
_journal_page_last               o1485
_journal_paper_doi               10.1107/S1600536809019461
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H23 N5 O3, 2H2 O'
_chemical_formula_moiety         'C14 H23 N5 O3, 2(H2 O)'
_chemical_formula_sum            'C14 H27 N5 O5'
_chemical_formula_weight         345.41
_chemical_name_systematic
;
6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3<i>H</i>)-one dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.079(2)
_cell_angle_beta                 89.988(2)
_cell_angle_gamma                86.682(3)
_cell_formula_units_Z            4
_cell_length_a                   7.5560(3)
_cell_length_b                   14.1008(6)
_cell_length_c                   18.0713(6)
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      3.06
_cell_volume                     1817.98(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10525
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         10525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_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^)+(0.0332P)^2^+1.7967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                8199
_reflns_number_total             10525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2809.cif
_cod_data_source_block           I
_cod_database_code               2222261
_cod_database_fobs_code          2222261