Crystallography Open Database

Information card for entry 4027158

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Structure parameters

Formula	C22 H20 N2 O4 S
Calculated formula	C22 H20 N2 O4 S
SMILES	[C@@]1([C@@H]2[C@H](C=N1)C(=O)N(C2=O)c1ccccc1)(CSCc1ccccc1)C(=O)OC
Title of publication	Au-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Isocyanoacetates with Maleimides
Authors of publication	Silvia Padilla; Javier Adrio; Juan C. Carretero
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4161 - 4166
a	12.9522 ± 0.0005 Å
b	5.9178 ± 0.0002 Å
c	14.1782 ± 0.0005 Å
α	90°
β	115.842 ± 0.002°
γ	90°
Cell volume	978.06 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027158.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027158.cif
81226	2013-04-14	cif/ Adding structures of 4027158 via cif-deposit CGI script.	4027158.cif