Crystallography Open Database

Information card for entry 1506228

Preview

Coordinates	1506228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O2 S
Calculated formula	C21 H24 N2 O2 S
SMILES	S(=O)(=O)(N/N=C\1/C(=C/c2ccccc2)CCCC1C)c1ccc(C)cc1
Title of publication	Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols.
Authors of publication	Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4645 - 4647
a	9.634 ± 0.005 Å
b	9.858 ± 0.005 Å
c	11.925 ± 0.005 Å
α	97.676 ± 0.005°
β	97.61 ± 0.005°
γ	116.21 ± 0.005°
Cell volume	983.4 ± 0.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.1233
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2414
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71069 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.	1506228.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506228.cif
48107	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506227, 1506228, 1506229, 1506230, 1506231, 1506232, 1506233 via cif-deposit CGI script.	1506228.cif