Crystallography Open Database

Information card for entry 1513148

Preview

Coordinates	1513148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl N3 S
Calculated formula	C18 H14 Cl N3 S
SMILES	S(C1=C(C(c2ccccc2)(C(=N1)N)C)C#N)c1cccc(Cl)c1
Title of publication	Exploitation of Dual Character of CN Moiety in the Synthesis of Uniquely Decorated 3H-Pyrroles: A Rare Observation.
Authors of publication	Das, Paramita; Ray, Suman; Mukhopadhyay, Chhanda
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5622 - 5625
a	10.3005 ± 0.0011 Å
b	13.8761 ± 0.0015 Å
c	14.074 ± 0.003 Å
α	109.27 ± 0.005°
β	103.328 ± 0.005°
γ	106.93 ± 0.004°
Cell volume	1693.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
176729 (current)	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.	1513148.cif
91726	2013-12-13	cif/ Adding structures of 1513148 via cif-deposit CGI script.	1513148.cif