Crystallography Open Database

Information card for entry 7226653

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Structure parameters

Common name	ic17001
Chemical name	3a
Formula	C22 H22 N2 O6
Calculated formula	C22 H22 N2 O6
SMILES	O=C1CC[C@@]2(O)[C@@]1([C@@H]([C@H](N(=O)=O)[C@H]([C@@H]2N(=O)=O)c1ccccc1)c1ccccc1)C.O=C1CC[C@]2(O)[C@]1([C@H]([C@@H](N(=O)=O)[C@@H]([C@H]2N(=O)=O)c1ccccc1)c1ccccc1)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	11.4563 ± 0.0007 Å
b	6.771 ± 0.0004 Å
c	25.4114 ± 0.0015 Å
α	90°
β	93.8075 ± 0.0014°
γ	90°
Cell volume	1966.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	7226653.cif
186791	2016-09-27	cif/ Adding structures of 7226652, 7226653, 7226654, 7226655, 7226656, 7226657 via cif-deposit CGI script.	7226653.cif