Crystallography Open Database

Information card for entry 4025662

Preview

Structure parameters

Formula	C17 H17 N O
Calculated formula	C17 H17 N O
SMILES	O=C1N(c2c(c3c(cccc3)CC1)c(ccc2)C)C
Title of publication	Atropisomeric Properties of 7-, 8-, and 9-Membered-Ring Dibenzolactams: Conformation, Thermal Stability, and Chemical Reactivity
Authors of publication	Hidetsugu Tabata; Hiroyuki Suzuki; Kumi Akiba; Hideyo Takahashi; Hideaki Natsugari
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5984 - 5993
a	10.00744 ± 0.00018 Å
b	10.00744 ± 0.00018 Å
c	13.5007 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1352.08 ± 0.05 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.278
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025662.html