Crystallography Open Database

Information card for entry 7155571

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Structure parameters

Formula	C20 H23 N O3
Calculated formula	C20 H23 N O3
SMILES	O1c2ccccc2[C@@H](Nc2ccc(OC)cc2)[C@H]2CCCC[C@@]12O.O1c2ccccc2[C@H](Nc2ccc(OC)cc2)[C@@H]2CCCC[C@]12O
Title of publication	Multicomponent Reaction through Cooperative Trio Catalysis Incorporating Enamine, Brønsted Acid and Metal Lewis Acid Catalysis: A Concise Route to Access Chromans
Authors of publication	Karunaratne, Chamini; Sarkisian, Ryan G.; Reeves, Jennifer; Deng, Yongming; Wheeler, Kraig A.; Wang, Hong
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	11.682 ± 0.0006 Å
b	7.2674 ± 0.0004 Å
c	20.0741 ± 0.001 Å
α	90°
β	103.443 ± 0.004°
γ	90°
Cell volume	1657.55 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0935
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155571.cif
195281	2017-04-08	cif/ Adding structures of 7155571 via cif-deposit CGI script.	7155571.cif