Crystallography Open Database

Information card for entry 4038410

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Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	c12c3CCCc3oc(=O)c1CCCC(=O)O2
Title of publication	Periselectivity in the aza-Diels-Alder cycloaddition between α-oxoketenes and N-(5-pyrazolyl)imines: a combined experimental and theoretical study.
Authors of publication	Castillo, Juan-Carlos; Castro-Agudelo, Brian; Gálvez, Jaime; Carissan, Yannick; Rodríguez, Jean; Coquerel, Yoann
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.7935 ± 0.0002 Å
b	8.8102 ± 0.0003 Å
c	9.8737 ± 0.0004 Å
α	101.487 ± 0.002°
β	108.498 ± 0.002°
γ	106.224 ± 0.002°
Cell volume	510.53 ± 0.03 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.202
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
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.	4038410.cif
252363	2020-05-27	cif/ Adding structures of 4038410 via cif-deposit CGI script.	4038410.cif