Crystallography Open Database

Information card for entry 8106057

Preview

Coordinates	8106057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O5
Calculated formula	C15 H16 O5
SMILES	C1(=O)C[C@@H]2[C@@H](C[C@@H]([C@H]2CO)OC(=O)c2ccccc2)O1
Title of publication	A Corey lactone: crystal structure of (3aR,4R,5R,6aS)-5-benzoyloxy-4(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one, C15H16O5
Authors of publication	Wang, Kun-Yan; Wei, Pengfei; Yang, Xiao-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	1
Pages of publication	93 - 94
a	7.9178 ± 0.0008 Å
b	10.8496 ± 0.0012 Å
c	7.9804 ± 0.0008 Å
α	90°
β	95.491 ± 0.003°
γ	90°
Cell volume	682.41 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
279197 (current)	2022-11-10	cif/ Adding structures of 8106057 via cif-deposit CGI script.	8106057.cif