Crystallography Open Database

Information card for entry 1555106

Preview

Coordinates	1555106.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2S,3R,7R,9S,11R,13S,17R)-6,8,10,12,14- pentaoxapentacyclo[9.6.0.0^2,9^.0^3,7^.0^13,17^]heptadecan-5-one
Formula	C12 H14 O6
Calculated formula	C12 H14 O6
SMILES	C1(=O)C[C@@H]2[C@@H]3[C@@H](O[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34)O[C@@H]2O1.C1(=O)C[C@H]2[C@H]3[C@H](O[C@@H]4O[C@H]5OCC[C@H]5[C@H]34)O[C@H]2O1
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	37.2102 ± 0.0015 Å
b	18.06 ± 0.0005 Å
c	6.8155 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4580.1 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1555106.cif