Crystallography Open Database

Information card for entry 1562941

Preview

Coordinates	1562941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O
Calculated formula	C16 H17 N O
SMILES	O=C1N[C@@H]2[C@@H]([C@@H]3C[C@H]1[C@H]2C3)/C=C/c1ccccc1.O=C1N[C@H]2[C@H]([C@H]3C[C@@H]1[C@@H]2C3)/C=C/c1ccccc1
Title of publication	Tandem Aza-Heck Suzuki and Carbonylation Reactions of O-Phenyl Hydroxamic Ethers: Complex Lactams via Carboamination
Authors of publication	Watson, Donald; Gao, Run-Duo; Shular, Scott
Journal of publication	Chemical Science
Year of publication	2021
a	13.1732 ± 0.0009 Å
b	6.5528 ± 0.0005 Å
c	15.2376 ± 0.0011 Å
α	90°
β	105.385 ± 0.001°
γ	90°
Cell volume	1268.2 ± 0.16 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	0.0436
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
265566 (current)	2021-05-28	cif/ Adding structures of 1562941, 1562942, 1562943 via cif-deposit CGI script.	1562941.cif