Crystallography Open Database

Information card for entry 4035410

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Structure parameters

Formula	C20 H24 N2 O5
Calculated formula	C20 H24 N2 O5
SMILES	O=C1N([C@@H](c2cc(OC)c(OC)cc2)[C@@H](n2c1ccc2)C(=O)O)CCCC.O=C1N([C@H](c2cc(OC)c(OC)cc2)[C@H](n2c1ccc2)C(=O)O)CCCC
Title of publication	Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction.
Authors of publication	Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12722 - 12733
a	11.6882 ± 0.0003 Å
b	10.5838 ± 0.0003 Å
c	30.9945 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3834.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035410.cif
226868	2019-11-11	cif/ Adding structures of 4035410 via cif-deposit CGI script.	4035410.cif