(<i>RSS</i>)-[<i>N</i>-Hydroxyethyloxy]-hexafluoroVal‒MeLeu‒Ala <i>tert</i>-butyl ester
Eberle, Marcel K.; Stoeckli-Evans, Helen; Keese, Reinhart; Acta Crystallographica Section E 65 (2009) o2900–; doi:10.1107/S1600536809042974

data_2223853
_publ_section_title
;
 (<i>RSS</i>)-[<i>N</i>-Hydroxyethyloxy]-hexafluoroVal--MeLeu--Ala
 <i>tert</i>-butyl ester
;
_journal_coeditor_code           IM2143
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2900
_journal_paper_doi               10.1107/S1600536809042974
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H35 F6 N3 O6'
_chemical_formula_moiety         'C21 H35 F6 N3 O6'
_chemical_formula_sum            'C21 H35 F6 N3 O6'
_chemical_formula_weight         539.52
_chemical_name_common
;
(<i>RSS</i>)-[<i>N</i>-Hydroxyethyloxy]-hexafluoroVal--MeLeu--Ala
<i>tert</i>-butyl ester
;
_chemical_name_systematic
;
(2<i>S</i>,5<i>S</i>,8<i>R</i>)-<i>tert</i>-butyl
8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-12-hydroxy-5-isobutyl-2,6-dimethyl-
4,7-dioxo-10-oxa-3,6,9-triazadodecanoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   11.1608(7)
_cell_length_b                   11.2088(7)
_cell_length_c                   21.2562(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.06
_cell_volume                     2659.1(3)
_computing_cell_refinement       'CELL in IPDS-I (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS-I (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS-I (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details 'none; the 2234 Friedel pairs were merged'
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0533P)^2^+7.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                2554
_reflns_number_total             2917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2143.cif
_cod_data_source_block           I
_cod_database_code               2223853
_cod_database_fobs_code          2223853