Crystallography Open Database

Information card for entry 1505989

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Structure parameters

Formula	C17 H16 N2 O
Calculated formula	C17 H16 N2 O
SMILES	O=C1N2c3ccccc3N1CCc1cccc(c1)CC2
Title of publication	Macrocycle ring expansion by double Stevens rearrangement.
Authors of publication	Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2511 - 2514
a	8.178 ± 0.0003 Å
b	12.3849 ± 0.0004 Å
c	25.8621 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2619.41 ± 0.16 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1505989.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.	1505989.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505989.cif
47908	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505989 via cif-deposit CGI script.	1505989.cif