Crystallography Open Database

Information card for entry 1517801

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Structure parameters

Formula	C19 H19 N O2
Calculated formula	C19 H19 N O2
SMILES	O(c1ccc([C@H](C=C)[C@H](C#N)c2ccc(OC)cc2)cc1)C
Title of publication	Catalytic α-Monoallylation of Aryl Acetonitriles.
Authors of publication	Maji, Tapan; Tunge, Jon A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5072 - 5075
a	5.7333 ± 0.0004 Å
b	11.7399 ± 0.0009 Å
c	11.8211 ± 0.0009 Å
α	90°
β	101.702 ± 0.004°
γ	90°
Cell volume	779.12 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0474
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517801.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.	1517801.cif
124902	2014-10-06	cif/ Updating files of 1517801 Original log message: Adding full bibliography for 1517801.cif.	1517801.cif
124080	2014-09-20	cif/ Adding structures of 1517801 via cif-deposit CGI script.	1517801.cif