Crystallography Open Database

Information card for entry 1503637

Preview

Coordinates	1503637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O
Calculated formula	C17 H14 N2 O
SMILES	N1=C(OC[C@@H]1Cc1ccccc1)c1cccc(c1)C#N
Title of publication	Modular synthesis of oxazolines and their derivatives.
Authors of publication	Mei, Luo; Hai, Zhang Jia; Jie, Sun; Ming, Zhou Shi; Hao, Yin; Liang, Hu Ke
Journal of publication	Journal of combinatorial chemistry
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	220 - 227
a	7.8004 ± 0.0007 Å
b	11.6387 ± 0.0011 Å
c	30.824 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2798.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0849
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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