Crystallography Open Database

Information card for entry 7226425

Preview

Structure parameters

Formula	C20 H21 N O3
Calculated formula	C20 H21 N O3
SMILES	O=C1N([C@H]([C@@H](C(C1)(C)C)C(=O)O)c1ccccc1)c1ccccc1.O=C1N([C@@H]([C@H](C(C1)(C)C)C(=O)O)c1ccccc1)c1ccccc1
Title of publication	The first solvent-free synthesis of privileged gamma- and delta-lactams via the Castagnoli-Cushman reaction
Authors of publication	Lepikhina, Anastasia; Bakulina, Olga; Dar'in, Dmitry; Krasavin, Mikhail
Journal of publication	RSC Adv.
Year of publication	2016
a	6.1741 ± 0.0003 Å
b	22.3708 ± 0.0007 Å
c	12.6253 ± 0.0004 Å
α	90°
β	103.267 ± 0.004°
γ	90°
Cell volume	1697.26 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0583
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7226425.cif
186117	2016-09-01	cif/ Adding structures of 7226425, 7226426, 7226427 via cif-deposit CGI script.	7226425.cif