Crystallography Open Database

Information card for entry 7246395

Preview

Coordinates	7246395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O3
Calculated formula	C19 H17 N O3
SMILES	O=C1C[C@@H]2[C@@H](N(C(=O)[C@@]2(O)c2ccccc2)c2ccccc2)C1.O=C1C[C@H]2[C@H](N(C(=O)[C@]2(O)c2ccccc2)c2ccccc2)C1
Title of publication	Highly regioselective synthesis of lactams <i>via</i> cascade reaction of α,β-unsaturated ketones, ketoamides, and DBU as a catalyst.
Authors of publication	Qin, Xin; Zhang, Jinhai; Wang, Zhan-Yong; Song, Yimei; Yang, Yixiao; Zhang, Wenhai; Liu, Hongxin
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	7
Pages of publication	4782 - 4786
a	6.4676 ± 0.0017 Å
b	22.034 ± 0.005 Å
c	10.852 ± 0.003 Å
α	90°
β	100.529 ± 0.004°
γ	90°
Cell volume	1520.4 ± 0.7 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.0962
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
281306 (current)	2023-03-04	cif/ Adding structures of 7246395 via cif-deposit CGI script.	7246395.cif