Crystallography Open Database

Information card for entry 1549458

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Structure parameters

Formula	C14 H16 O2
Calculated formula	C14 H16 O2
SMILES	[C@@H]12C(=O)CCC1=C[C@H]1[C@@]3(C=C[C@H]2O3)CCC1.[C@H]12C(=O)CCC1=C[C@@H]1[C@]3(C=C[C@@H]2O3)CCC1
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	16.348 ± 0.008 Å
b	6.781 ± 0.003 Å
c	10.091 ± 0.005 Å
α	90°
β	100.02 ± 0.006°
γ	90°
Cell volume	1101.6 ± 0.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549458.cif
228632	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.	1549458.cif
207975	2018-05-25	cif/ Adding structures of 1549457, 1549458, 1549459, 1549460, 1549461, 1549462, 1549463, 1549464 via cif-deposit CGI script.	1549458.cif