Crystallography Open Database

Information card for entry 1573395

Preview

Coordinates	1573395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O
Calculated formula	C14 H13 N O
SMILES	O=C(Nc1ccc(cc1)C)c1ccccc1
Title of publication	DBU-mediated synthesis of amides from carbodiimides and unstrained 1,3-diketones
Authors of publication	Qin, Chang-Qing; Liu, Xin-Ni; Gu, Man-Zhen; Xu, Yi-Bing; Chen, Guo-Shu; Liu, Yun-Lin
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	2
Pages of publication	366 - 370
a	9.1158 ± 0.001 Å
b	9.8374 ± 0.0013 Å
c	25.365 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2274.6 ± 0.5 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.209
Weighted residual factors for all reflections included in the refinement	0.2623
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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