Crystallography Open Database

Information card for entry 4132721

Preview

Coordinates	4132721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O2
Calculated formula	C23 H24 O2
SMILES	O1C[C@]2(C(=O)[C@]3([C@@H]([C@@H]1c1ccc(c4ccccc4)cc1)C[C@@H]2C3)C)C
Title of publication	Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity.
Authors of publication	Blümel, Marcus; Nagasawa, Shota; Blackford, Katherine; Hare, Stephanie R.; Tantillo, Dean J.; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	29
Pages of publication	9291 - 9298
a	8.3269 ± 0.0001 Å
b	7.6893 ± 0.0001 Å
c	13.8728 ± 0.0001 Å
α	90°
β	100.63 ± 0.001°
γ	90°
Cell volume	873.005 ± 0.017 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
242642 (current)	2019-11-26	cif/ Adding structures of 4132721 via cif-deposit CGI script.	4132721.cif