Crystallography Open Database

Information card for entry 7221831

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Structure parameters

Chemical name	(1R,2R,6R,8S,10R,14S)-5,7,9,11- tetraoxatetracyclo[6.6.0.0^{2,6}.0^{10,14}] tetradecan-4- one
Formula	C10 H12 O5
Calculated formula	C10 H12 O5
SMILES	C1(=O)C[C@H]2[C@H](O[C@H]3[C@@H]2[C@@H]2CCO[C@@H]2O3)O1
Title of publication	The distinctively singular self-assembly of a “molecular stair”: observation of a quadrilateral C–H⋯O hydrogen bonding cycle in the crystal structure of a tetracyclic oligo-tetrahydrofuran
Authors of publication	Rashid, Showkat; Bhat, Bilal A.; Sen, Saikat; Mehta, Goverdhan
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	87
Pages of publication	70899
a	6.0046 ± 0.0006 Å
b	6.0046 ± 0.0006 Å
c	45.98 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	1435.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221831.cif
153540	2015-08-20	cif/ Adding structures of 7221831, 7221832 via cif-deposit CGI script.	7221831.cif