Different intra- and inter-molecular hydrogen-bonding patterns in (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-<i>X</i><sub>2</sub>-benzamido)-2-(2,5-<i>X</i><sub>2</sub>-benzo-yloxy)-4-phenyl-butyl]-<i>N</i>-<i>tert</i>-butyldeca-hydro-iso-quinoline-3-carboxamides (<i>X</i> = H or Cl): compounds with moderate aspartyl protease inhibition activity.
Cunico, Wilson; Ferreira, Maria de Lourdes G; Wardell, James L.; Harrison, William T. A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 913–917; doi:10.1107/S2056989017007800

data_2311384
_publ_section_title
;
 Different intra- and inter-molecular hydrogen-bonding patterns in
 (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-<i>X</i><sub>2</sub>-benzamido)-2-(2,5-<i>X</i><sub>2</sub>-benzo-yloxy)-4-phenyl-butyl]-<i>N</i>-<i>tert</i>-butyldeca-hydro-iso-quinoline-3-carboxamides
 (<i>X</i> = H or Cl): compounds with moderate aspartyl protease
 inhibition activity.
;
_journal_coeditor_code           PK2602
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              913
_journal_page_last               917
_journal_paper_doi               10.1107/S2056989017007800
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C38 H43 Cl4 N3 O4'
_chemical_formula_moiety         'C38 H43 Cl4 N3 O4'
_chemical_formula_sum            'C38 H43 Cl4 N3 O4'
_chemical_formula_weight         747.55
_chemical_name_systematic
(3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-Dichlorobenzamido)-2-(2,5-dichlorobenzoyloxy)-4-phenylbutyl]-<i>N</i>-<i>tert</i>-butyldecahydroisoquinoline-3-carboxamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.45390(10)
_cell_length_b                   15.19170(10)
_cell_length_c                   24.3677(2)
_cell_measurement_reflns_used    40379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      3.42
_cell_volume                     3869.90(6)
_computing_cell_refinement
;
Crysalis PRO (Rigaku, 2014)
;
_computing_data_collection
;
Crysalis PRO (Rigaku, 2014)
;
_computing_data_reduction
;
Crysalis PRO (Rigaku, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44109
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.046
_diffrn_reflns_theta_min         3.428
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       slab
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3021 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+1.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7140
_reflns_number_total             7278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2602sup1.cif
_cod_data_source_block           II
_cod_database_code               2311384
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.886
_shelx_hkl_checksum              68188
_shelx_res_checksum              16804