Crystallography Open Database

Information card for entry 7239721

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Structure parameters

Formula	C11 H9 O2
Calculated formula	C11 H9 O2
Title of publication	Diels–Alder reactions between cyclopentadiene analogs and benzoquinone in water and their application in the synthesis of polycyclic cage compounds
Authors of publication	Shi, Yijun; Liu, Xuejing; Han, Ying; Yan, Peng; Bie, Fusheng; Cao, Han
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	2
Pages of publication	739 - 745
a	10.8929 ± 0.0006 Å
b	8.8947 ± 0.0005 Å
c	15.66 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1517.28 ± 0.14 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	3
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	0.078
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239721.cif
258049	2020-10-06	cif/ Updating files of 7239720, 7239721, 7239722 Original log message: Adding full bibliography for 7239720--7239722.cif.	7239721.cif
246468	2020-01-03	cif/ Adding structures of 7239720, 7239721, 7239722 via cif-deposit CGI script.	7239721.cif