Crystallography Open Database

Information card for entry 4031330

Preview

Coordinates	4031330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O2
Calculated formula	C15 H20 O2
SMILES	c1c2CCCCc2c(C(=O)C2CCCCC2)o1
Title of publication	Mild Approach to 2-Acylfurans via Intercepted Meyer-Schuster Rearrangement of 6-Hydroxyhex-2-en-4-ynals.
Authors of publication	Tharra, Prabhakararao; Baire, Beeraiah
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8314 - 8328
a	12.1076 ± 0.0002 Å
b	9.1845 ± 0.0002 Å
c	11.6826 ± 0.0002 Å
α	90°
β	96.033 ± 0.0012°
γ	90°
Cell volume	1291.94 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.051
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
154698 (current)	2015-09-06	cif/ Updating files of 4031330 Original log message: Adding full bibliography for 4031330.cif.	4031330.cif
152670	2015-08-01	cif/ Adding structures of 4031330 via cif-deposit CGI script.	4031330.cif