Crystallography Open Database

Information card for entry 7227170

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Structure parameters

Chemical name	1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	C1(=O)C(C[C@@H]2C(=O)[C@H](C[C@]1(C2=O)C)C)(C)C.C1(=O)C(C[C@H]2C(=O)[C@@H](C[C@@]1(C2=O)C)C)(C)C
Title of publication	Domino Michael-Aldol Annulations for the Stereocontrolled Synthesis of Bicyclo[3.3.1]nonane and Bicyclo[3.2.1]octane Derivatives
Authors of publication	Marson, C. M.; Richard, Jean-Alexandre; Promontorio, Rossella
Journal of publication	RSC Adv.
Year of publication	2016
a	12.6185 ± 0.0016 Å
b	6.4539 ± 0.0008 Å
c	28.975 ± 0.004 Å
α	90°
β	100.15 ± 0.002°
γ	90°
Cell volume	2322.8 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	7227170.cif
188645	2016-11-23	cif/ Adding structures of 7227169, 7227170 via cif-deposit CGI script.	7227170.cif