Crystallography Open Database

Information card for entry 1540594

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Structure parameters

Formula	C21 H16 O4
Calculated formula	C21 H16 O4
SMILES	O1C(=O)C2=C(C(=C(C2)c2ccccc2)c2ccc(cc2)C(=O)OC)C1
Title of publication	Cyclopentadiene Construction via Rh-Catalyzed Carbene/Alkyne Metathesis Terminated with Intramolecular Formal [3 + 2] Cycloaddition.
Authors of publication	Zheng, Yang; Mao, Jincheng; Weng, Yuecheng; Zhang, Xiaolu; Xu, Xinfang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5638 - 5641
a	11.3289 ± 0.0006 Å
b	14.3997 ± 0.0007 Å
c	19.8404 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3236.6 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0564
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540594.cif
170743	2015-12-06	cif/ Adding structures of 1540594 via cif-deposit CGI script.	1540594.cif