Crystallography Open Database

Information card for entry 4132720

Preview

Coordinates	4132720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 F O2
Calculated formula	C18 H21 F O2
SMILES	c1(ccc(cc1)[C@]1(C)[C@H]2[C@]3(C(=O)[C@](CO1)(C)[C@@H](C2)C3)C)F
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	7.6488 ± 0.0001 Å
b	14.2419 ± 0.0001 Å
c	28.2187 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3073.96 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.076
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
242641 (current)	2019-11-26	cif/ Adding structures of 4132720 via cif-deposit CGI script.	4132720.cif