Crystallography Open Database

Information card for entry 1550294

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Structure parameters

Chemical name	Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
Formula	C19 H22 O2
Calculated formula	C19 H22 O2
SMILES	O=C1[C@@H]2[C@@H]3[C@]45[C@]1([C@@H]1[C@H]2C2([C@H]3[C@@H]1C4=O)CCCC2)CCCC5.O=C1[C@H]2[C@H]3[C@@]45[C@@]1([C@H]1[C@@H]2C2([C@@H]3[C@H]1C4=O)CCCC2)CCCC5
Title of publication	Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
Authors of publication	Kotha, Sambasivarao; Gunta, Rama; Cheekatla, Subba Rao; Mhatre, Darshan S.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	11
Pages of publication	x181590
a	10.865 ± 0.0008 Å
b	14.3936 ± 0.0009 Å
c	9.8008 ± 0.0008 Å
α	90°
β	111.68 ± 0.009°
γ	90°
Cell volume	1424.3 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550294.cif 1550294.hkl
212228	2018-11-28	cif/ hkl/ Adding structures of 1550294 via cif-deposit CGI script.	1550294.cif 1550294.hkl