Crystallography Open Database

Information card for entry 4035409

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Structure parameters

Formula	C17 H20 N2 O4
Calculated formula	C17 H20 N2 O4
SMILES	OC(=O)[C@@H]1n2c(C(=O)N(CC)[C@H]1c1ccc(cc1)C)ccc2.O.OC(=O)[C@H]1n2c(C(=O)N(CC)[C@@H]1c1ccc(cc1)C)ccc2.O
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	13.6553 ± 0.0003 Å
b	20.2125 ± 0.0005 Å
c	11.5578 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3190.04 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4035409.cif
226867	2019-11-11	cif/ Adding structures of 4035409 via cif-deposit CGI script.	4035409.cif