Crystallography Open Database

Information card for entry 1520286

1520285 << 1520286 >> 1520287

Preview

Coordinates	1520286.cif
External links	PubChem

Structure parameters

Formula	C17 H24 O3
Calculated formula	C17 H24 O3
SMILES	O1[C@@H]2[C@H]3[C@@H]([C@H]1CC=CCCCC(=O)OC2)[C@@H]1C[C@H]3CC1
Title of publication	C17H24O3
Authors of publication	Collins, Ian; Welford, Amanda; Tizzard, Graham J.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1228
a	5.7992 ± 0.0006 Å
b	12.0419 ± 0.001 Å
c	20.795 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1452.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1277
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2538
Weighted residual factors for all reflections included in the refinement	0.267
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520286.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520286.cif
137968	2015-06-04	cif/ Adding structures of 1520286 via cif-deposit CGI script.	1520286.cif