Crystallography Open Database

Information card for entry 7226654

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Structure parameters

Common name	first crystal ic17971
Chemical name	3i
Formula	C22 H20 N4 O10
Calculated formula	C22 H20 N4 O10
SMILES	O=C1CC[C@]2(O)[C@]1([C@H]([C@@H](N(=O)=O)[C@@H]([C@H]2N(=O)=O)c1c(N(=O)=O)cccc1)c1c(N(=O)=O)cccc1)C
Title of publication	Constructing Densely Functionalized Hajos–Parrish-type Ketones with Six Contiguous Stereogenic Centers and Two Quaternary Carbons in a Formal [2 + 2 + 2] Cycloaddition Cascade
Authors of publication	Peng, Chieh-Hung; Hong, Bor-Cherng; Raja, Arun; Chang, Chun-Wei; Lee, Gene-Hsiang
Journal of publication	RSC Adv.
Year of publication	2016
a	9.3887 ± 0.0002 Å
b	11.6113 ± 0.0003 Å
c	19.7433 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2152.32 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0258
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7226654.cif
186791	2016-09-27	cif/ Adding structures of 7226652, 7226653, 7226654, 7226655, 7226656, 7226657 via cif-deposit CGI script.	7226654.cif