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_2311383
_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 H47 N3 O4'
_chemical_formula_moiety         'C38 H47 N3 O4'
_chemical_formula_sum            'C38 H47 N3 O4'
_chemical_formula_weight         609.78
_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-Benzamido-2-benzoyloxy-4-phenylbutyl]-<i>N</i>-<i>tert</i>-butyldecahydroisoquinoline-3-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.227(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4866(3)
_cell_length_b                   9.4448(2)
_cell_length_c                   16.8257(5)
_cell_measurement_reflns_used    8813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.56
_cell_measurement_theta_min      5.44
_cell_volume                     1723.58(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24074
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.046
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1316 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0894P)^2^+0.2672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                4547
_reflns_number_total             5349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2602sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311383
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              1902
_shelx_res_checksum              7299