Crystallography Open Database

Information card for entry 1543307

Preview

Coordinates	1543307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 N2 O
Calculated formula	C9 H10 N2 O
SMILES	O=C(N1CCc2cccnc12)C
Title of publication	Direct Catalytic Asymmetric Mannich-Type Reaction of Alkylamides.
Authors of publication	Arteaga, Fernando Arteaga; Liu, Zijian; Brewitz, Lennart; Chen, Jianyang; Sun, Bo; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2391 - 2394
a	7.0381 ± 0.0002 Å
b	13.3229 ± 0.0004 Å
c	8.7353 ± 0.0003 Å
α	90°
β	112.215 ± 0.008°
γ	90°
Cell volume	758.29 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.242
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184961 (current)	2016-08-05	cif/ Updating files of 1543304, 1543305, 1543306, 1543307, 1543308, 1543309 Original log message: Adding full bibliography for 1543304--1543309.cif.	1543307.cif
182912	2016-05-13	cif/ Adding structures of 1543307 via cif-deposit CGI script.	1543307.cif