Crystallography Open Database

Information card for entry 1503637

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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

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503637.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503637.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503637.cif
38825	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503637 via cif-deposit CGI script.	1503637.cif