Crystallography Open Database

Information card for entry 1506100

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Structure parameters

Formula	C21 H18 N2 O
Calculated formula	C21 H18 N2 O
SMILES	N1C(=O)C(c2ccccc12)(Nc1ccc(cc1)C)c1ccccc1
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	12.4745 ± 0.0003 Å
b	8.5332 ± 0.0002 Å
c	16.1449 ± 0.0005 Å
α	90°
β	108.536 ± 0.002°
γ	90°
Cell volume	1629.43 ± 0.08 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0663
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.108
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506100.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.	1506100.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506100.cif
47992	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506100, 1506101 via cif-deposit CGI script.	1506100.cif