The monohydrates of the four polar dipeptides <small>L</small>-seryl-<small>L</small>-asparagine, <small>L</small>-seryl-<small>L</small>-tyrosine, <small>L</small>-tryptophanyl-<small>L</small>-serine and <small>L</small>-tyrosyl-<small>L</small>-tryptophan
Görbitz, Carl Henrik; Hartviksen, Lars Male; Acta Crystallographica Section C 64 (2008) o171–o176; doi:10.1107/S0108270108004228

data_2016492
_publ_section_title
;
 The monohydrates of the four polar dipeptides
 <small>L</small>-seryl-<small>L</small>-asparagine,
 <small>L</small>-seryl-<small>L</small>-tyrosine,
 <small>L</small>-tryptophanyl-<small>L</small>-serine and
 <small>L</small>-tyrosyl-<small>L</small>-tryptophan
;
_journal_coeditor_code           GG3137
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o171
_journal_page_last               o176
_journal_paper_doi               10.1107/S0108270108004228
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H17 N3 O4, H2 O'
_chemical_formula_moiety         'C14 H17 N3 O4, H2 O'
_chemical_formula_sum            'C14 H19 N3 O5'
_chemical_formula_weight         309.32
_chemical_name_systematic
;
L-Tryptophanyl-L-serine monohydrate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5613(5)
_cell_length_b                   9.1474(7)
_cell_length_c                   12.5052(9)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      1.66
_cell_volume                     734.22(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4829
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1623
_reflns_number_total             1827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3137.cif
_cod_data_source_block           WS
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016492
_cod_database_fobs_code          2016492