Crystallography Open Database

Information card for entry 1554904

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Structure parameters

Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O1[C@]([C@H]1c1ccc(cc1)C#N)(CCC#N)c1ccccc1.O1[C@@]([C@@H]1c1ccc(cc1)C#N)(CCC#N)c1ccccc1
Title of publication	Synthesis of functionalized epoxides by copper-catalyzed alkylative epoxidation of allylic alcohols with alkyl nitriles.
Authors of publication	Bunescu, Ala; Wang, Qian; Zhu, Jieping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1890 - 1893
a	17.283 ± 0.002 Å
b	5.72 ± 0.0004 Å
c	16.0086 ± 0.0018 Å
α	90°
β	115.367 ± 0.008°
γ	90°
Cell volume	1430 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554904.cif
238195	2019-11-24	cif/ Adding structures of 1554904 via cif-deposit CGI script.	1554904.cif