Crystallography Open Database

Information card for entry 1515253

Preview

Coordinates	1515253.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jn203b
Formula	C23 H20 Cl N O2 S
Calculated formula	C23 H20 Cl N O2 S
SMILES	Cc1ccc(cc1)S(=O)(=O)N1[C@@H](C=C[C@@H]1c1ccc(cc1)Cl)c1ccccc1
Title of publication	New mechanistic insights into the copper catalyzed ring expansion of vinyl aziridines: evidence in support of a copper(i) mediated pathway
Authors of publication	Mack, Daniel J.; Njardarson, Jon T.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	11
Pages of publication	3321
a	11.9219 ± 0.0004 Å
b	12.6553 ± 0.0004 Å
c	13.531 ± 0.0004 Å
α	90°
β	106.461 ± 0.002°
γ	90°
Cell volume	1957.82 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
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.	1515253.cif
110913	2014-04-20	cif/ Adding structures of 1515248, 1515249, 1515250, 1515251, 1515252, 1515253 via cif-deposit CGI script.	1515253.cif