Crystallography Open Database

Information card for entry 4038411

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Structure parameters

Formula	C8 H10.5 O3.25
Calculated formula	C8 H10.5 O3.25
SMILES	o1c(=O)c(c(O)c(c1C)C)C.O
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	9.7851 ± 0.0002 Å
b	10.0054 ± 0.0003 Å
c	17.1038 ± 0.0004 Å
α	99.977 ± 0.002°
β	101.184 ± 0.002°
γ	90.391 ± 0.002°
Cell volume	1616.47 ± 0.07 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.055
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4038411.cif
301408	2025-07-30	Fixing Z values and formulae	4038411.cif
252364	2020-05-27	cif/ Adding structures of 4038411 via cif-deposit CGI script.	4038411.cif