Crystallography Open Database

Information card for entry 4027159

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Structure parameters

Formula	C21 H23 N3 O4
Calculated formula	C21 H23 N3 O4
SMILES	N1[C@@]([C@@H]2[C@H]([C@@H]1c1ccc[nH]1)C(=O)N(C2=O)c1ccccc1)(C(C)C)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	8.992 ± 0.009 Å
b	12.614 ± 0.012 Å
c	17.079 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	1937 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2338
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4027159.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.	4027159.cif
81227	2013-04-14	cif/ Adding structures of 4027159 via cif-deposit CGI script.	4027159.cif