Crystallography Open Database

Information card for entry 1543304

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Structure parameters

Formula	C10 H12 N2 O
Calculated formula	C10 H12 N2 O
SMILES	c1ccnc2c1CCN2C(=O)CC
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	13.6534 ± 0.0003 Å
b	6.92272 ± 0.00014 Å
c	18.544 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1752.75 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0566
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543304.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1543304.cif
184961	2016-08-05	cif/ Updating files of 1543304, 1543305, 1543306, 1543307, 1543308, 1543309 Original log message: Adding full bibliography for 1543304--1543309.cif.	1543304.cif
182909	2016-05-13	cif/ Adding structures of 1543304 via cif-deposit CGI script.	1543304.cif