Crystallography Open Database

Information card for entry 4026363

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Structure parameters

Formula	C20 H17 N O
Calculated formula	C20 H17 N O
SMILES	n1ccc(c2CCc3ccccc3c12)c1ccc(cc1)OC
Title of publication	Cyclization Reactions of 3,4-Diazaheptatrienyl Metal Compounds. Pyridines from an Anionic Analogue of the Fischer Indole Synthesis: Experiment and Theory
Authors of publication	Tillmann Kleine; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4591 - 4599
a	9.1095 ± 0.0002 Å
b	12.3586 ± 0.0003 Å
c	13.9132 ± 0.0003 Å
α	90°
β	108.701 ± 0.001°
γ	90°
Cell volume	1483.66 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0588
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
201982 (current)	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.	4026363.cif
178442	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 4/02/63.	4026363.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026363.cif
38718	2012-03-06	../uploads/cif-deposit/cod/cif Adding structures of 4026363 via cif-deposit CGI script.	4026363.cif