Two phosphonodehydrotripeptides: Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Abu^3^PO~3~Me~2~ and Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Nva^3^PO~3~Et~2~
Brzuszkiewicz, Anna; Makowski, Maciej; Lisowski, Marek; Lis, Elżbieta; Otreba, Marta; Lis, Tadeusz; Acta Crystallographica Section C 69 (2013) 277–281; doi:10.1107/S0108270113002539

data_2018835
_publ_section_title
;
 Two phosphonodehydrotripeptides:
 Boc^0^--Gly^1^--\D(<i>Z</i>)Phe^2^--\a-Abu^3^PO~3~Me~2~ and
 Boc^0^--Gly^1^--\D(<i>Z</i>)Phe^2^--\a-Nva^3^PO~3~Et~2~
;
_journal_coeditor_code           SK3464
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              277
_journal_page_last               281
_journal_paper_doi               10.1107/S0108270113002539
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H38 N3 O7 P , C2 H6 O , 0.076H2 O'
_chemical_formula_moiety         'C24 H38 N3 O7 P, C2 H6 O,  0.076(H2 O)'
_chemical_formula_sum            'C26 H44.16 N3 O8.08 P'
_chemical_formula_weight         558.97
_chemical_name_systematic
;
<i>tert</i>-butoxycarbonylglycyl-\a,\b-(<i>Z</i>)-
dehydrophenylalanyl-\(1-aminobutyl)phosphonic acid diethyl ester ethanol water
solvate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                69.16(4)
_cell_angle_beta                 76.54(4)
_cell_angle_gamma                83.89(4)
_cell_formula_units_Z            2
_cell_length_a                   10.047(3)
_cell_length_b                   12.667(4)
_cell_length_c                   13.499(4)
_cell_measurement_reflns_used    16877
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     1560.9(10)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21697
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             601.5
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                7581
_reflns_number_total             11597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3464.cif
_cod_data_source_block           III
_cod_database_code               2018835
_cod_database_fobs_code          2018835