Crystallography Open Database

Information card for entry 4035571

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Structure parameters

Formula	C21 H22 N2 O3
Calculated formula	C21 H22 N2 O3
SMILES	O=C1N([C@]2(C=C1)C=CC=CC2=O)[C@@H](c1ccccc1)C(=O)NC(C)(C)C.O=C1N([C@@]2(C=C1)C=CC=CC2=O)[C@H](c1ccccc1)C(=O)NC(C)(C)C
Title of publication	Gold-Catalyzed Post-Ugi Ipso-Cyclization with Switchable Diastereoselectivity.
Authors of publication	Nechaev, Anton A.; Van Hecke, Kristof; Zaman, Manzoor; Kashtanov, Stepan; Ungur, Liviu; Pereshivko, Olga P.; Peshkov, Vsevolod A.; Van der Eycken, Erik V.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8170 - 8182
a	9.15169 ± 0.00016 Å
b	16.2452 ± 0.0002 Å
c	24.955 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3710.09 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035571.cif
227019	2019-11-11	cif/ Adding structures of 4035571 via cif-deposit CGI script.	4035571.cif