Crystallography Open Database

Information card for entry 8000415

Preview

Coordinates	8000415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O5
Calculated formula	C18 H19 N O6
SMILES	C(C1c2ccccc2c2ccccc12)OC(=O)N[C@H](C(=O)O)CO.O
Title of publication	Self-Assembly Evolution of <i>N</i>-Terminal Aromatic Amino Acids with Transient Supramolecular Chirality.
Authors of publication	Xue, Shixin; Zhang, Nan; Hu, Xiaoling; Zeng, Yongfei; Zhang, Jingbo; Xing, Pengyao; Zhao, Yanli
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	4
Pages of publication	1490 - 1496
a	7.3855 ± 0.0002 Å
b	9.2351 ± 0.0003 Å
c	24.6276 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1679.75 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
248718 (current)	2020-03-04	cif/ Updating files of 8000415 Original log message: Adding full bibliography for 8000415.cif.	8000415.cif
247987	2020-02-08	cif/ Adding structures of 8000415 via cif-deposit CGI script.	8000415.cif