Crystallography Open Database

Information card for entry 1555108

Preview

Coordinates	1555108.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2R,6R,8S)-5,7,9-trioxatricyclo[6.4.0.0^2,6^]dodecan-4-one
Formula	C9 H12 O4
Calculated formula	C9 H12 O4
SMILES	O1[C@H]2O[C@@H]3OCCC[C@@H]3[C@H]2CC1=O
Title of publication	Regenerative γ-Lactone Annulations: A Modular, Iterative Approach to Oligo-tetrahydrofuran Molecular Stairs and Related Frameworks.
Authors of publication	Rashid, Showkat; Bhat, Bilal A.; Mehta, Goverdhan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3604 - 3607
a	6.345 ± 0.001 Å
b	8.9881 ± 0.0015 Å
c	15.108 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	861.6 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
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	0.0357
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238325 (current)	2019-11-24	cif/ Adding structures of 1555105, 1555106, 1555107, 1555108, 1555109 via cif-deposit CGI script.	1555108.cif