Crystallography Open Database

Information card for entry 1541912

1541911 << 1541912 >> 1541913

Preview

Coordinates	1541912.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JSP-20151214
Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	c1(ccc2c(c1)nn(c2C(=O)OCC)c1cc(ccc1)C(=O)C)C(=O)C
Title of publication	Access to 3-Acyl-(2H)-indazoles via Rh(III)-Catalyzed C-H Addition and Cyclization of Azobenzenes with α-Keto Aldehydes.
Authors of publication	Jeong, Taejoo; Han, Sang Hoon; Han, Sangil; Sharma, Satyasheel; Park, Jihye; Lee, Jong Suk; Kwak, Jong Hwan; Jung, Young Hoon; Kim, In Su
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	232 - 235
a	7.852 ± 0.003 Å
b	8.191 ± 0.003 Å
c	15.597 ± 0.007 Å
α	92.81 ± 0.03°
β	103.81 ± 0.03°
γ	116.1 ± 0.02°
Cell volume	861 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1269
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1972
Weighted residual factors for all reflections included in the refinement	0.2268
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175819 (current)	2016-02-04	cif/ Updating files of 1541912 Original log message: Adding full bibliography for 1541912.cif.	1541912.cif
173663	2016-01-08	cif/ Adding structures of 1541912 via cif-deposit CGI script.	1541912.cif