Crystallography Open Database

Information card for entry 4027150

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Structure parameters

Formula	C25 H21 N O2
Calculated formula	C25 H21 N O2
SMILES	n1c(c2ccccc2c(c1c1ccccc1)CC(=O)OCC)c1ccccc1
Title of publication	Chemo- and Regioselective Assembly of Polysubstituted Pyridines and Isoquinolines from Isocyanides, Arynes, and Terminal Alkynes
Authors of publication	Feng Sha; Luling Wu; Xian Huang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3754 - 3765
a	18.1979 ± 0.0013 Å
b	11.8241 ± 0.0009 Å
c	20.1682 ± 0.0014 Å
α	90°
β	114.835 ± 0.001°
γ	90°
Cell volume	3938.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027150.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027150.cif
81218	2013-04-14	cif/ Adding structures of 4027150 via cif-deposit CGI script.	4027150.cif