A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3<i>H</i>)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3<i>H</i>)-one monohydrate
Orozco, Fabían; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o549–o552; doi:10.1107/S0108270109039018

data_2017406
_publ_section_title
;
 A hydrogen-bonded ribbon in
 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3<i>H</i>)-one
 monohydrate and hydrogen-bonded sheets in
 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3<i>H</i>)-one
 monohydrate
;
_journal_coeditor_code           SK3349
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o549
_journal_page_last               o552
_journal_paper_doi               10.1107/S0108270109039018
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H13 N5 O2 , H2 O'
_chemical_formula_moiety         'C9 H13 N5 O2 , H2 O'
_chemical_formula_sum            'C9 H15 N5 O3'
_chemical_formula_weight         241.26
_chemical_name_systematic
;
6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1- yl)pyrimidin-4(3<i>H</i>)-one
monohydrate
;
_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
_cell_angle_alpha                75.158(9)
_cell_angle_beta                 84.727(7)
_cell_angle_gamma                64.436(16)
_cell_formula_units_Z            2
_cell_length_a                   7.9734(18)
_cell_length_b                   8.452(2)
_cell_length_c                   8.9099(2)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.75
_cell_volume                     523.48(19)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12137
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.2677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1629
_reflns_number_total             2051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3349.cif
_cod_data_source_block           I
_cod_original_cell_volume        523.46(19)
_cod_database_code               2017406
_cod_database_fobs_code          2017406