Crystallography Open Database

Information card for entry 1546792

Preview

Coordinates	1546792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O
Calculated formula	C13 H13 N3 O
SMILES	O=C(N(c1ncccn1)C)c1ccc(cc1)C
Title of publication	N-Methylamino Pyrimidyl Amides (MAPA): Highly Reactive, Electronically-Activated Amides in Catalytic N-C(O) Cleavage.
Authors of publication	Meng, Guangrong; Lalancette, Roger; Szostak, Roman; Szostak, Michal
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4656 - 4659
a	6.0966 ± 0.0016 Å
b	8.7275 ± 0.0019 Å
c	11.867 ± 0.004 Å
α	98.93 ± 0.02°
β	102.72 ± 0.03°
γ	107.148 ± 0.017°
Cell volume	571.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0332
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200727 (current)	2017-09-12	cif/ Updating files of 1546792 Original log message: Adding full bibliography for 1546792.cif.	1546792.cif
199881	2017-08-23	cif/ Adding structures of 1546792 via cif-deposit CGI script.	1546792.cif