<small>L</small>-Isoleucyl-<small>L</small>-serine 0.33-hydrate, <small>L</small>-phenylalanyl-<small>L</small>-serine and <small>L</small>-methionyl-<small>L</small>-serine 0.34-hydrate
Görbitz, Carl Henrik; Bruvoll, Marius; Dizdarevic, Selma; Fimland, Nina; Hafizovic, Jasmina; Kalfjøs, Helen Therese; Krivokapic, Alexander; Vestli, Kristian; Acta Crystallographica Section C 62 (2006) o22–o25; doi:10.1107/S0108270105038928

data_2014327
_publ_section_title
;
 <small>L</small>-Isoleucyl-<small>L</small>-serine 0.33-hydrate,
 <small>L</small>-phenylalanyl-<small>L</small>-serine and
 <small>L</small>-methionyl-<small>L</small>-serine 0.34-hydrate
;
_journal_coeditor_code           FG1882
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o22
_journal_page_last               o25
_journal_paper_doi               10.1107/S0108270105038928
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H18 N2 O4 , 0.33H2 O'
_chemical_formula_moiety         'C9 H18 N2 O4 , 0.33H2 O'
_chemical_formula_sum            'C9 H18.67 N2 O4.33'
_chemical_formula_weight         224.27
_chemical_name_systematic
;
L-isoleucyl-L-serin 0.33-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9692(11)
_cell_length_b                   5.2167(3)
_cell_length_c                   12.4065(8)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.401
_cell_volume                     1098.11(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4482
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             485.4
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1373
_reflns_number_total             1454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1882.cif
_cod_data_source_block           IS
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2014327
_cod_database_fobs_code          2014327