Crystallography Open Database

Information card for entry 4036509

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Coordinates	4036509.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-Biphenyl-2,2'-diamine diisobutyramide
Formula	C20 H24 N2 O2
Calculated formula	C20 H24 N2 O2
SMILES	O=C(Nc1c(c2c(NC(=O)C(C)C)cccc2)cccc1)C(C)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	18.2405 ± 0.0008 Å
b	7.4669 ± 0.0004 Å
c	27.6578 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3767 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	4036509.cif
234792	2019-11-23	cif/ Adding structures of 4036509 via cif-deposit CGI script.	4036509.cif