Crystallography Open Database

Information card for entry 4036507

Preview

Coordinates	4036507.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-Biphenyl-2,2'-diamine acetamide
Formula	C16 H16 N2 O2
Calculated formula	C16 H16 N2 O2
SMILES	c1(c(cccc1)c1c(cccc1)NC(=O)C)NC(=O)C
Title of publication	Computational and DNMR Analysis of the Conformational Isomers and Stereodynamics of Secondary 2,2'-Bisanilides.
Authors of publication	Mazzanti, Andrea; Chiarucci, Michel; Prati, Luca; Bentley, Keith W.; Wolf, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	89 - 99
a	9.7641 ± 0.0004 Å
b	8.7428 ± 0.0003 Å
c	17.2364 ± 0.0007 Å
α	90°
β	101.718 ± 0.002°
γ	90°
Cell volume	1440.73 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0894
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2292
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
276330 (current)	2022-06-28	cif/4/03/65/ Corrected the value of the '_chemical_name_systematic' data item and removed the '_chemical_name_common' data item that had an uninformative value from entries 4036506-4036509.	4036507.cif
234789	2019-11-23	cif/ Adding structures of 4036507 via cif-deposit CGI script.	4036507.cif