Crystallography Open Database

Information card for entry 1543400

Preview

Coordinates	1543400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O
Calculated formula	C15 H15 N O
SMILES	[C@@H]12[C@]3([C@H]4C(=O)[C@]1(CCCC2)N34)c1ccccc1.[C@H]12[C@@]3([C@@H]4C(=O)[C@@]1(CCCC2)N34)c1ccccc1
Title of publication	A Light-Induced Vinylogous Nazarov-Type Cyclization.
Authors of publication	Pusch, Stefan; Schollmeyer, Dieter; Opatz, Till
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3043 - 3045
a	9.7259 ± 0.001 Å
b	12.0868 ± 0.0008 Å
c	19.6834 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2313.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0874
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
184949 (current)	2016-08-05	cif/ Updating files of 1543399, 1543400, 1543401, 1543402, 1543403, 1543404 Original log message: Adding full bibliography for 1543399--1543404.cif.	1543400.cif
183326	2016-06-11	cif/ Adding structures of 1543400 via cif-deposit CGI script.	1543400.cif