Crystallography Open Database

Information card for entry 7116388

Preview

Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	c1(ccc(cc1)[C@H]1C2=CC=CC2=CN[C@H]1C(=O)OC)OC
Title of publication	Ag(I)-catalyzed tandem [6+3] annulation/isomerization of isocyanoacetates with fulvenes: an expedient approach to synthesize fused dihydropyridines
Authors of publication	Zhao-Lin He; Chun-Jiang Wang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	534
a	10.2469 ± 0.0009 Å
b	10.4606 ± 0.0009 Å
c	13.5437 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1451.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0324
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.066
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116388.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116388.cif
129624	2015-01-14	cif/ Adding structures of 7116388 via cif-deposit CGI script.	7116388.cif