Crystallography Open Database

Information card for entry 1506000

Preview

Coordinates	1506000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N3 O
Calculated formula	C36 H31 N3 O
SMILES	O=C1N(C[C@@H](N1c1ccccc1)[C@@H](C)c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccccc1.O=C1N(C[C@H](N1c1ccccc1)[C@H](C)c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccccc1
Title of publication	A new synthesis of imidazolidin-2-ones via Pd-catalyzed carboamination of N-allylureas.
Authors of publication	Fritz, Jonathan A.; Nakhla, Josephine S.; Wolfe, John P.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2531 - 2534
a	11.551 ± 0.003 Å
b	17.594 ± 0.004 Å
c	13.979 ± 0.003 Å
α	90°
β	99.739 ± 0.003°
γ	90°
Cell volume	2800 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0703
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1506000.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506000.cif
47917	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506000 via cif-deposit CGI script.	1506000.cif