Crystallography Open Database

Information card for entry 1548831

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Structure parameters

Chemical name	7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
Formula	C19 H24 O2
Calculated formula	C19 H24 O2
SMILES	O[C@]12[C@]34C(=O)[C@H]5[C@@H]2[C@H]2[C@@H]([C@@H]1CCCC3)[C@@H]4[C@@H]5C12CCCC1.O[C@@]12[C@@]34C(=O)[C@@H]5[C@H]2[C@@H]2[C@H]([C@H]1CCCC3)[C@H]4[C@H]5C12CCCC1
Title of publication	7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
Authors of publication	Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	x180090
a	6.36 ± 0.0002 Å
b	11.0807 ± 0.0004 Å
c	11.5351 ± 0.0004 Å
α	114.539 ± 0.004°
β	91.465 ± 0.003°
γ	93.401 ± 0.003°
Cell volume	737.06 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548831.cif 1548831.hkl
205883	2018-01-30	cif/ hkl/ Adding structures of 1548831 via cif-deposit CGI script.	1548831.cif 1548831.hkl