Venlafaxine Caffeic Acid Salt: Synthesis, Structural Characterization, and Hypoglycemic Effect Analysis
Yu, Hongmei; Zhang, Yong; Xing, Cheng; Wang, Ying; Zhang, Hailu; Gong, Ningbo; Lu, Yang; Du, Guanhua; ACS Omega 6 (2021) 13895–13903; doi:10.1021/acsomega.1c01581

data_4518727
_publ_section_title
;
 Venlafaxine Caffeic Acid Salt: Synthesis, Structural Characterization,
 and Hypoglycemic Effect Analysis
;
_journal_issue                   21
_journal_name_full               'ACS Omega'
_journal_page_first              13895
_journal_page_last               13903
_journal_paper_doi               10.1021/acsomega.1c01581
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C17 H27 N1 O2. C9 H8 O4'
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
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_computing_molecular_graphics    ORTEPII(Johnson,1976)andPLUTON(Spek,1990)
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
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_diffrn_measurement_device_type  'MicroMax 002+'
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27484
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_diffrn_reflns_theta_min         3.817
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.944
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T. (1995).  '
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0532
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_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^)+(0.0626P)^2^+0.8494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3609
_reflns_number_total             4264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c01581_si_002.cif
_cod_data_source_block           6030
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518727.cif.
;
_cod_original_cell_volume        2405.33(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518727
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.819
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_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              87754
_shelx_hkl_checksum              84066