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_2015153
_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          'C13 H21 N5 O4'
_chemical_formula_moiety         'C13 H21 N5 O4'
_chemical_formula_sum            'C13 H21 N5 O4'
_chemical_formula_weight         311.35
_chemical_name_common            (III)
_chemical_name_systematic
;
N-[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)propionyl]-L-lysine
;
_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                90.780(2)
_cell_angle_beta                 93.498(2)
_cell_angle_gamma                107.293(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9334(9)
_cell_length_b                   8.2977(10)
_cell_length_c                   13.2491(16)
_cell_measurement_reflns_used    2571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.5
_cell_volume                     726.02(16)
_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 .995
_diffrn_measured_fraction_theta_max .995
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7954
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 8556
_diffrn_standards_interval_time  690
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .341
_refine_diff_density_min         -.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0707P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2714
_reflns_number_total             2970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1264.cif
_cod_data_source_block           III
_cod_database_code               2015153
_cod_database_fobs_code          2015153