Crystallography Open Database

Information card for entry 4513414

Preview

Coordinates	4513414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O2
Calculated formula	C16 H16 N2 O2
SMILES	c1(ccccc1/C=N/C(C(=O)N)c1ccccc1)OC
Title of publication	Structural Investigation of Substituent Effect on Hydrogen Bonding in (S)-Phenylglycine Amide Benzaldimines
Authors of publication	George, Fanny; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4005
a	25.096 ± 0.002 Å
b	5.6957 ± 0.0004 Å
c	20.3318 ± 0.0015 Å
α	90°
β	107.199 ± 0.006°
γ	90°
Cell volume	2776.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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