Crystallography Open Database

Information card for entry 7241639

Preview

Coordinates	7241639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N2 O4
Calculated formula	C15 H20 N2 O4
SMILES	O=C1C(NC(C(=O)NCC(=O)OC)C(C)C)=CC=CC=C1
Title of publication	N-Arylated peptide: troponyl residue influences the structure and conformation of N-troponylated-(di/tri)-peptides
Authors of publication	Palai, Bibhuti Bhusana; Sharma, Nagendra K.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	131 - 139
a	7.8029 ± 0.0005 Å
b	10.6573 ± 0.0005 Å
c	10.8703 ± 0.0005 Å
α	115.74 ± 0.004°
β	99.231 ± 0.003°
γ	103.722 ± 0.004°
Cell volume	754.32 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0993
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
261587 (current)	2021-02-05	cif/ Updating files of 7241635, 7241636, 7241637, 7241638, 7241639, 7241640 Original log message: Adding full bibliography for 7241635--7241640.cif.	7241639.cif
259385	2020-12-01	cif/ Adding structures of 7241635, 7241636, 7241637, 7241638, 7241639, 7241640 via cif-deposit CGI script.	7241639.cif