Crystallography Open Database

Information card for entry 4117023

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Structure parameters

Formula	C21 H19 N O
Calculated formula	C21 H19 N O
SMILES	CNC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Indifference to Hydrogen Bonding in a Family of Secondary Amides
Authors of publication	D. Tyler McQuade; Sonya L. McKay; Douglas R. Powell; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	8528 - 8532
a	14.173 ± 0.0004 Å
b	7.291 ± 0.0002 Å
c	30.045 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3104.71 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for all reflections	0.1333
Weighted residual factors for significantly intense reflections	0.1158
Goodness-of-fit parameter for all reflections	1.265
Goodness-of-fit parameter for significantly intense reflections	1.288
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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