Crystallography Open Database

Information card for entry 7217846

Preview

Structure parameters

Formula	C29 H46 O4
Calculated formula	C29 H46 O4
SMILES	O=C(O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@](CC[C@]21O)([C@H](CC3=O)[C@H](C)CCCC(C)C)C)C)C
Title of publication	Structure – Chiroptical Properties Relationship of Cisoid Enones with α-Methylenecyclopentanone Unit
Authors of publication	Szczepek, Wojciech Jan; Frelek, Jadwiga; Butkiewicz, Aleksandra; Górecki, Marcin; Wojcieszczyk, Ryszard K.; Luboradzki, Roman; Kwit, Marcin; Rode, Michal F.
Journal of publication	RSC Advances
Year of publication	2014
a	11.405 ± 0.0002 Å
b	6.1854 ± 0.0001 Å
c	18.2916 ± 0.0003 Å
α	90°
β	90.461 ± 0.001°
γ	90°
Cell volume	1290.33 ± 0.04 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217846.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217846.cif
122617	2014-08-30	cif/ Adding structures of 7217846 via cif-deposit CGI script.	7217846.cif