Crystallography Open Database

Information card for entry 7121852

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Structure parameters

Formula	C28 H28 O
Calculated formula	C28 H28 O
Title of publication	A catalytic allylic cation-induced intermolecular allylation-semipinacol rearrangement.
Authors of publication	Xu, Ming-Hui; Dai, Kun-Long; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	55
Pages of publication	7685 - 7688
a	18.308 ± 0.0005 Å
b	19.0516 ± 0.0006 Å
c	6.2276 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	2172.17 ± 0.11 Å³
Cell temperature	292.6 ± 0.5 K
Ambient diffraction temperature	292.6 ± 0.5 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121852.cif
228062	2019-11-17	cif/ Updating files of 7121851, 7121852 Original log message: Adding full bibliography for 7121851--7121852.cif.	7121852.cif
208497	2018-06-19	cif/ Adding structures of 7121851, 7121852 via cif-deposit CGI script.	7121852.cif