Cytosine-containing hybrid dipeptides: <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-phenylalanine <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-serine monohydrate and <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-lysine
Doi, Mitsunobu; Nakamoto, Yasuhiko; Asano, Akiko; Acta Crystallographica Section C 61 (2005) o577–o582; doi:10.1107/S0108270105026259

data_2015152
_publ_section_title
;Cytosine-containing hybrid dipeptides:
 <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-phenylalanine
 <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-serine
 monohydrate and
 <i>N</i>-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-<small>L</small>-lysine
;
_journal_coeditor_code           GG1264
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o577
_journal_page_last               o582
_journal_paper_doi               10.1107/S0108270105026259
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H14 N4 O5, H2 O'
_chemical_formula_moiety         'C10 H14 N4 O5, H2 O'
_chemical_formula_sum            'C10 H16 N4 O6'
_chemical_formula_weight         288.27
_chemical_name_common            (II)
_chemical_name_systematic
;
N-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-L-serine monohydrate
;
_space_group_IT_number           1
_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                80.45(3)
_cell_angle_beta                 89.23(3)
_cell_angle_gamma                88.61(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8630(10)
_cell_length_b                   10.771(2)
_cell_length_c                   12.228(2)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.4
_cell_volume                     631.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'MERCURY (Bruno et al., 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3919
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 4419
_diffrn_standards_interval_time  200
_diffrn_standards_number         45
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .321
_refine_diff_density_min         -.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2284
_reflns_number_total             2336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1264.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     'P 1 '
_cod_database_code               2015152
_cod_database_fobs_code          2015152