Structural multiplicity in a solvated hydrate of the antiretroviral protease inhibitor Lopinavir
Mokoto, Tebogo M. L.; Lemmerer, Andreas; Sayed, Yasien; Smith, Mark G.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1206–1209; doi:10.1107/S2056989024004158

data_1572947
_publ_section_title
;
 Structural multiplicity in a solvated hydrate of the antiretroviral
 protease inhibitor Lopinavir
;
_journal_coeditor_code           EX2081
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1206
_journal_page_last               1209
_journal_paper_doi               10.1107/S2056989024004158
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_iupac          '8C37 H48 N4 O5, 3C2 H6 O2, 7H2 O'
_chemical_formula_moiety         '8C37 H48 N4 O5, 3C2 H6 O2, 7H2 O'
_chemical_formula_sum            'C302 H416 N32 O53'
_chemical_formula_weight         5342.64
_chemical_name_common
;
Lopinavir--ethane-1,2-diol--water (8/3/7)
;
_chemical_name_systematic
'(2<i>S</i>)-<i>N</i>-[(2<i>S</i>,4<i>S</i>,5<i>S</i>)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide--ethane-1,2-diol--water (8/2/1/7)'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.0530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.5945(13)
_cell_length_b                   13.9309(4)
_cell_length_c                   23.4225(7)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.80
_cell_measurement_theta_min      3.07
_cell_volume                     14748.6(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135449
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.123
_diffrn_reflns_theta_min         1.944
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 10831 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         27271
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+7.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                25438
_reflns_number_total             27271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2081.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1572947.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1572947
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              47127
_shelx_res_checksum              82836