Crystallography Open Database

Information card for entry 1505842

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Structure parameters

Formula	C23 H27 N O2 S
Calculated formula	C23 H27 N O2 S
SMILES	S(=O)(=O)(c1c(cn(c1C)Cc1ccccc1)CCCCC)c1ccccc1
Title of publication	Ring-opening cyclization of alkylidenecyclopropyl ketones with amines. An efficient synthesis of 2,3,4-trisubstituted pyrroles.
Authors of publication	Lu, Lianghua; Chen, Guofei; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	5
Pages of publication	835 - 838
a	10.9949 ± 0.0013 Å
b	8.8953 ± 0.0011 Å
c	21.764 ± 0.003 Å
α	90°
β	95.626 ± 0.003°
γ	90°
Cell volume	2118.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1469
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	0.8
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505842.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505842.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505842.cif
47781	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505842 via cif-deposit CGI script.	1505842.cif