Crystallography Open Database

Information card for entry 7154163

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Structure parameters

Formula	C16 H14 N2
Calculated formula	C16 H14 N2
SMILES	N(/C=C(C#N)/c1ccccc1)Cc1ccccc1
Title of publication	Sc(OTf)3-mediated 1,3-dipolar cycloaddition-ring cleavage-rearrangement: a highly stereoselective access to Z-β-enaminonitriles.
Authors of publication	Wang, Ying-chun; Xie, Yu-yang; Tan, Xian-chun; Wang, Heng-shan; Pan, Ying-ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	2
Pages of publication	513 - 519
a	9.9757 ± 0.0003 Å
b	5.76438 ± 0.00017 Å
c	22.7227 ± 0.0007 Å
α	90°
β	91.835 ± 0.003°
γ	90°
Cell volume	1305.97 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0623
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154163.cif
180327	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154163.cif
133477	2015-03-06	cif/ Updating files of 7154163, 7154164 Original log message: Adding full bibliography for 7154163--7154164.cif.	7154163.cif
125724	2014-10-23	cif/ Adding structures of 7154163, 7154164 via cif-deposit CGI script.	7154163.cif