Design of diastereomeric salt resolution via multicomponent system characterization: a case study with hydrate formation
Bosits, Miklós H.; Bereczki, Laura; Bombicz, Petra; Szalay, Zsófia; Pataki, Hajnalka; Demeter, Ádám; CrystEngComm 25 (2023) 641–652; doi:10.1039/D2CE01490D

data_7246019
_publ_section_title
;
 Design of diastereomeric salt resolution via multicomponent system
 characterization: a case study with hydrate formation
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              641
_journal_page_last               652
_journal_paper_doi               10.1039/D2CE01490D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C8 H17 N O2, H2 O'
_chemical_formula_sum            'C8 H19 N O3'
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_chemical_name_common            pregabalin
_chemical_name_systematic        '3-(aminomethyl)-5-methylhexanoic acid'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2022-10-26 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
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_computing_cell_refinement
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
M.C. Burla  J. Appl. Cryst. (2015). 48, 306--309
;
_diffrn_ambient_temperature      143(2)
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;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
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_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+0.4361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1395
_reflns_number_total             2043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01490d2.cif
_cod_data_source_block           pregabalin
_cod_depositor_comments          'Adding full bibliography for 7246019.cif.'
_cod_database_code               7246019
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              37618
_shelx_hkl_checksum              50104