Crystal structures of <i>Z</i>–Gly–Aib–O^{-^}·0.5Ca^2+^·H~2~O and <i>Z</i>–Gly–Aib–OH
Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos; Acta Crystallographica Section E 74 (2018) 1173–1177; doi:10.1107/S2056989018010745

data_2242576
_publ_section_title
;
 Crystal structures of
 <i>Z</i>--Gly--Aib--O^{-^}&#x00B7;0.5Ca^2+^&#x00B7;H~2~O and
 <i>Z</i>--Gly--Aib--OH
;
_journal_coeditor_code           EX2009
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1173
_journal_page_last               1177
_journal_paper_doi               10.1107/S2056989018010745
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C14 H18 N2 O5'
_chemical_formula_moiety         'C14 H18 N2 O5'
_chemical_formula_sum            'C14 H18 N2 O5'
_chemical_formula_weight         294.30
_chemical_name_systematic
;
2-(2-{[(Benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5260(19)
_cell_length_b                   28.608(6)
_cell_length_c                   10.270(2)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.60
_cell_measurement_theta_min      3.10
_cell_volume                     2798.8(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>PROTEUM2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>COOT</i> (Emsley <i>et al.</i>,  2010), <i>SwissPDBViewer</i>
(Guex & Peitsch, 1997)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'profile data from \f or \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44443
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.661
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0396P)^2^+1.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2522
_reflns_number_total             2843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2009sup1.cif
_cod_data_source_block           II
_cod_database_code               2242576
_cod_database_fobs_code          2242576
_shelx_hkl_checksum              55209
_shelx_res_checksum              47107
_shelxl_version_number           2.014