Crystallography Open Database

Information card for entry 4025665

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Structure parameters

Formula	C18 H19 N O
Calculated formula	C18 H19 N O
SMILES	O=C1N(c2c(c3c(cccc3)CC[C@@H]1C)cccc2)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	8.62372 ± 0.00016 Å
b	11.6285 ± 0.0002 Å
c	14.8609 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1490.26 ± 0.05 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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