Crystallography Open Database

Information card for entry 1543402

Preview

Coordinates	1543402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	[nH]1c2C(=O)[C@H]3CCCC[C@@H]3c3ccccc3c2c(c1C)C(=O)C.[nH]1c2C(=O)[C@@H]3CCCC[C@H]3c3ccccc3c2c(c1C)C(=O)C
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	9.9913 ± 0.0004 Å
b	11.2227 ± 0.0005 Å
c	14.6382 ± 0.0007 Å
α	84.38 ± 0.003°
β	84.025 ± 0.002°
γ	81.612 ± 0.002°
Cell volume	1609.27 ± 0.12 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0609
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1543402.cif
183328	2016-06-11	cif/ Adding structures of 1543402 via cif-deposit CGI script.	1543402.cif