Crystallography Open Database

Information card for entry 1506588

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Structure parameters

Formula	C23 H24 N2 O
Calculated formula	C23 H24 N2 O
SMILES	O=C(N(c1c(cccc1)C(C)C)Cc1ccccc1)Nc1ccccc1
Title of publication	Ring-selective functionalization of N,N'-diarylureas by regioselective N-alkylation and directed ortho metalation.
Authors of publication	Clayden, Jonathan; Turner, Hazel; Pickworth, Mark; Adler, Thomas
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	15
Pages of publication	3147 - 3150
a	10.937 ± 0.004 Å
b	11.046 ± 0.004 Å
c	16.161 ± 0.006 Å
α	88.315 ± 0.007°
β	79.184 ± 0.008°
γ	88.986 ± 0.008°
Cell volume	1916.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1865
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	0.761
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506588.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.	1506588.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506588.cif
50426	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506588 via cif-deposit CGI script.	1506588.cif