Crystallography Open Database

Information card for entry 1506101

Preview

Coordinates	1506101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N2
Calculated formula	C21 H17 N2
SMILES	N1(c2ccccc2C2(c3ccccc3N=C12)c1ccccc1)C
Title of publication	Thermal and acid-catalyzed Hofmann-Martius rearrangement of 3-N-aryl-2-oxindoles into 3-(arylamino)-2-oxindoles.
Authors of publication	Magnus, Philip; Turnbull, Rachel
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3497 - 3499
a	6.2294 ± 0.0005 Å
b	17.619 ± 0.0011 Å
c	14.104 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1548 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1653
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1506101.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506101.cif
47992	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506100, 1506101 via cif-deposit CGI script.	1506101.cif