Crystallography Open Database

Information card for entry 1563859

Preview

Coordinates	1563859.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3aR,6aS)-3,3-dichloro-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
Formula	C7 H6 Cl2 O2
Calculated formula	C7 H6 Cl2 O2
SMILES	ClC1(Cl)[C@@H]2C=CC[C@@H]2OC1=O
Title of publication	Unified Strategy to Prostaglandins: Chemoenzymatic Total Synthesis of Cloprostenol, Bimatoprost, PGF2, Fluprostenol, and Travoprost Guided by Biocatalytic Retrosynthesis
Authors of publication	Zhu, Kejie; Jiang, Meifen; Ye, Baijun; Zhang, Guo-Tai; Li, Weijian; Tang, Pei; Huang, Zedu; Chen, Fener
Journal of publication	Chemical Science
Year of publication	2021
a	7.6662 ± 0.0015 Å
b	9.925 ± 0.002 Å
c	10.643 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	809.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266880 (current)	2021-07-02	cif/ Adding structures of 1563859 via cif-deposit CGI script.	1563859.cif