Crystallography Open Database

Information card for entry 7224699

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Structure parameters

Formula	C22 H28 O3
Calculated formula	C22 H28 O3
SMILES	O=C1[C@@]2([C@H]3CCCC(C3=CC[C@H]2C#CCOC)(C)C)C=C(OC)C=C1.O=C1[C@]2([C@@H]3CCCC(C3=CC[C@@H]2C#CCOC)(C)C)C=C(OC)C=C1
Title of publication	Alkynylation/Dearomatizative Cyclization to Construct Spiro[5.5]undecanes
Authors of publication	Shao, Jidong; Li, Li-Qi; Zhang, Jie; Hu, Jingping; XUE, Jijun; Li, Ying
Journal of publication	RSC Adv.
Year of publication	2016
a	7.9086 ± 0.0008 Å
b	9.3782 ± 0.0009 Å
c	13.0792 ± 0.0008 Å
α	93.991 ± 0.006°
β	93.766 ± 0.006°
γ	94.466 ± 0.008°
Cell volume	962.3 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0935
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1789
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224699.cif
179299	2016-03-23	cif/ Adding structures of 7224699 via cif-deposit CGI script.	7224699.cif