Crystal structure of 6-amino-3-cyclopropyl-1-ethyl-1H-pyrimidine-2,4-dione hydrate, C9H13N3O2 · H2O
Harald Euler; Armin Kirfel; Amelie Zech; Jörg Hockemeyer; Christa E. Müller; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 595–; doi:

data_8102815
_publ_section_title
;
 Crystal structure of
 6-amino-3-cyclopropyl-1-ethyl-1H-pyrimidine-2,4-dione hydrate,
 C9H13N3O2 &#x00B7; H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              595
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C9 H15 N3 O3'
_chemical_formula_weight         213.24
_chemical_melting_point          486.39
_chemical_name_systematic
; 
 6-amino-3-cyclopropyl-1-ethyl-1H-pyrimidine-2,4-dione
 C~9~ H~13~ N~3~ O~2~ ^.^ H~2~O
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97-output file'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.599(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1214(17)
_cell_length_b                   8.6055(6)
_cell_length_c                   12.9371(8)
_cell_measurement_reflns_used    576
_cell_measurement_temperature    295(2)
_cell_volume                     2120.6(3)
_computing_cell_refinement       'APEX2 (BRUKER-AXS, 2006)'
_computing_data_collection       'APEX2 (BRUKER-AXS, 2006)'
_computing_data_reduction        'APEX2 (BRUKER-AXS, 2006)'
_computing_molecular_graphics    'DIAMOND v3.1 [3]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [5]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [5]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997) [4]'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 66.666
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'BRUKER-AXS X8 APEX II'
_diffrn_measurement_method       phi/omega
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            92180
_diffrn_reflns_theta_full        34.85
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0003(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                3062
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3137.cff
_cod_data_source_block           jh08053
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '213.24 \%C' was changed to '486.39'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102815