Crystallography Open Database

Information card for entry 1549463

Preview

Coordinates	1549463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O2
Calculated formula	C15 H20 O2
SMILES	[C@@]12(CCC[C@H]1C[C@@]1(C(=CC=C2)C(=O)CC1)C)O.[C@]12(CCC[C@@H]1C[C@]1(C(=CC=C2)C(=O)CC1)C)O
Title of publication	Modular access to functionalized 5-8-5 fused ring systems <i>via</i> a photoinduced cycloisomerization reaction.
Authors of publication	Salvati, Anna E.; Law, James A.; Liriano, Josue; Frederich, James H.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	24
Pages of publication	5389 - 5393
a	6.8954 ± 0.0006 Å
b	8.3622 ± 0.0008 Å
c	12.1458 ± 0.0011 Å
α	106.492 ± 0.0011°
β	92.7147 ± 0.0011°
γ	108.899 ± 0.001°
Cell volume	627.79 ± 0.1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0463
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
228632 (current)	2019-11-17	cif/ Updating files of 1549457, 1549458, 1549459, 1549460, 1549461, 1549462, 1549463, 1549464 Original log message: Adding full bibliography for 1549457--1549464.cif.	1549463.cif
207975	2018-05-25	cif/ Adding structures of 1549457, 1549458, 1549459, 1549460, 1549461, 1549462, 1549463, 1549464 via cif-deposit CGI script.	1549463.cif