Crystallography Open Database

Information card for entry 1555439

Preview

Coordinates	1555439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O
Calculated formula	C15 H15 N O
SMILES	O=C1[C@](Cc2c1ccc(c2)C)(CC(=C)C)C#N
Title of publication	Enantioselective Synthesis of Homoallylic Azides and Nitriles via Palladium-Catalyzed Decarboxylative Allylation.
Authors of publication	Vita, Maria Victoria; Caramenti, Paola; Waser, Jerome
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5832 - 5835
a	7.0716 ± 0.0005 Å
b	6.6011 ± 0.0003 Å
c	13.3983 ± 0.001 Å
α	90°
β	92.659 ± 0.006°
γ	90°
Cell volume	624.76 ± 0.07 Å³
Cell temperature	292 K
Ambient diffraction temperature	292 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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