Crystal structure of Boc-(<i>S</i>)-ABOC-(<i>S</i>)-Ala-(<i>S</i>)-ABOC-(<i>S</i>)-Phe-OBn chloroform monosolvate
Wenger, Emmanuel; Moulat, Laure; Legrand, Baptiste; Amblard, Muriel; Calmès, Monique; Didierjean, Claude; Acta Crystallographica Section E 71 (2015) 1193–1195; doi:10.1107/S2056989015016941

data_2241102
_publ_section_title
;
 Crystal structure of
 Boc-(<i>S</i>)-ABOC-(<i>S</i>)-Ala-(<i>S</i>)-ABOC-(<i>S</i>)-Phe-OBn
 chloroform monosolvate
;
_journal_coeditor_code           IS5415
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1193
_journal_page_last               1195
_journal_paper_doi               10.1107/S2056989015016941
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C42 H56 N4 O7, C H Cl3'
_chemical_formula_moiety         'C42 H56 N4 O7, C H Cl3'
_chemical_formula_sum            'C43 H57 Cl3 N4 O7'
_chemical_formula_weight         848.27
_chemical_name_systematic
'Phenyl (<i>S</i>)-2-[(<i>S</i>)-(1-{2-[(<i>S</i>)-(1-{[(<i>tert</i>-butoxy)carbonyl]amino}bicyclo[2.2.2]octan-2-yl)formamido]propanamido}bicyclo[2.2.2]octan-2-yl)formamido]-3-phenylpropanoate chloroform monosolvate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.489(2)
_cell_angle_beta                 86.467(2)
_cell_angle_gamma                89.069(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2194(6)
_cell_length_b                   10.8908(6)
_cell_length_c                   11.8698(7)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.90
_cell_measurement_theta_min      5.683
_cell_volume                     1064.38(11)
_computing_cell_refinement
;
SAINT (Bruker,  2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker,  2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and PyMOL (DeLano, 2002)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2008 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.842
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.319
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3702 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.006(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.6225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                8015
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5415sup1.cif
_cod_data_source_block           I
_cod_database_code               2241102
_cod_database_fobs_code          2241102
_shelx_hkl_checksum              80554
_shelx_res_checksum              11872