Crystallography Open Database

Information card for entry 1543404

Preview

Coordinates	1543404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O
Calculated formula	C15 H15 N O
SMILES	C1(=CCCCC1)c1cc(no1)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	10.7025 ± 0.001 Å
b	5.6536 ± 0.0004 Å
c	19.5304 ± 0.0017 Å
α	90°
β	96.79 ± 0.007°
γ	90°
Cell volume	1173.45 ± 0.17 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	1543404.cif
183330	2016-06-11	cif/ Adding structures of 1543404 via cif-deposit CGI script.	1543404.cif