Insights into diastereoisomeric characterization of tetrahydropyridazine amino acid derivatives: crystal structures and gas phase ion chemistry.
Giorgi, Gianluca; Favi, Gianfranco; Attanasi, Orazio A.; Organic & biomolecular chemistry 11 (2013) 5006–5011; doi:10.1039/c3ob41034j

data_7153043
_publ_section_title
;
 Insights into diastereoisomeric characterization of tetrahydropyridazine
 amino acid derivatives: crystal structures and gas phase ion chemistry.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5006
_journal_page_last               5011
_journal_paper_doi               10.1039/c3ob41034j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C19 H25 N5 O5, C4 H8 O2'
_chemical_formula_sum            'C23 H33 N5 O7'
_chemical_formula_weight         491.54
_chemical_name_systematic
;
(3R/S,5S/R)-methyl
3-acetamido-5-(dimethylcarbamoyl)-6-methyl-2-(phenylcarbamoyl)-
2,3,4,5-tetrahydropyridazine-3-carboxylate compound with ethyl acetate
;
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; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171
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Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.166
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_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0434
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2867
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ob41034j.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2553.64(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7153043