Crystallography Open Database

Information card for entry 4026980

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Structure parameters

Formula	C19 H20 N2
Calculated formula	C19 H20 N2
SMILES	n1(c(cc(C)c1C)c1ccccc1)N(C)c1ccccc1
Title of publication	Synthesis of Pyrroles through a 4π-Electrocyclic Ring-Closure Reaction of 1-Azapentadienyl Cations
Authors of publication	Rishikesh Narayan; Roland Fröhlich; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1868 - 1879
a	18.0934 ± 0.0003 Å
b	8.1573 ± 0.0002 Å
c	21.2642 ± 0.0004 Å
α	90°
β	99.461 ± 0.002°
γ	90°
Cell volume	3095.76 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4026980.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026980.cif
178448	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 4/02/69.	4026980.cif
81045	2013-04-13	cif/ Adding structures of 4026980 via cif-deposit CGI script.	4026980.cif