Crystallography Open Database

Information card for entry 4033448

Preview

Coordinates	4033448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H0.12 O2
Calculated formula	C14 H22 O2
SMILES	O[C@@H]1[C@H]2[C@]3([C@H](O)C=C[C@H]3C[C@H]2CC1(C)C)C.O[C@H]1[C@@H]2[C@@]3([C@@H](O)C=C[C@@H]3C[C@@H]2CC1(C)C)C
Title of publication	Exploration of Ring Rearrangement Metathesis Reaction: A General and Flexible Approach for the Rapid Construction [5,n]-Fused Bicyclic Systems en Route to Linear Triquinanes.
Authors of publication	Acharyya, Ranjan Kumar; Rej, Rohan Kalyan; Nanda, Samik
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2087 - 2103
a	9.435 ± 0.005 Å
b	23.467 ± 0.011 Å
c	11.844 ± 0.005 Å
α	90°
β	95.89 ± 0.03°
γ	90°
Cell volume	2609 ± 2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299.59 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	0.5598
Residual factor for significantly intense reflections	0.1736
Weighted residual factors for significantly intense reflections	0.2831
Weighted residual factors for all reflections included in the refinement	0.4532
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
227544 (current)	2019-11-12	cif/ Updating files of 4033447, 4033448 Original log message: Adding full bibliography for 4033447--4033448.cif.	4033448.cif
205680	2018-01-26	cif/ Adding structures of 4033448 via cif-deposit CGI script.	4033448.cif