Crystallography Open Database

Information card for entry 7227169

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Structure parameters

Chemical name	5-methyl-6,9-dioxobicyclo[3.3.1]nonan-2-yl 3,5-dinitrobenzoate
Formula	C17 H16 N2 O8
Calculated formula	C17 H16 N2 O8
SMILES	c1c(cc(cc1C(=O)O[C@@H]1[C@@H]2C(=O)[C@](C)(CC1)C(=O)CC2)N(=O)=O)N(=O)=O.c1c(cc(cc1C(=O)O[C@H]1[C@H]2C(=O)[C@@](C)(CC1)C(=O)CC2)N(=O)=O)N(=O)=O
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	10.6964 ± 0.0011 Å
b	25.365 ± 0.003 Å
c	6.2244 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1688.8 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7227169.cif
188645	2016-11-23	cif/ Adding structures of 7227169, 7227170 via cif-deposit CGI script.	7227169.cif