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_2016491
_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          'C12 H16 N2 O5, H2 O'
_chemical_formula_moiety         'C12 H16 N2 O5, H2 O'
_chemical_formula_sum            'C12 H18 N2 O6'
_chemical_formula_weight         286.28
_chemical_name_systematic
;
L-Seryl-L-tyrosine monohydrate
;
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3480(9)
_cell_length_b                   17.8805(11)
_cell_length_c                   4.7728(3)
_cell_measurement_reflns_used    8269
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.75
_cell_volume                     1309.80(14)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14151
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.238
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1932
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0385P)^2^+0.6547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1655
_reflns_number_total             1932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3137.cif
_cod_data_source_block           SY
_cod_database_code               2016491
_cod_database_fobs_code          2016491