Crystallography Open Database

Information card for entry 1558315

Preview

Coordinates	1558315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N2 O5
Calculated formula	C9 H12 N2 O5
SMILES	O=C([O-])[C@@H]([NH3+])Cc1ccc(N(=O)=O)cc1.O
Title of publication	Self-assembling behaviour of a modified aromatic amino acid in competitive medium.
Authors of publication	Singh, Pijush; Misra, Souvik; Sepay, Nayim; Mondal, Sanjoy; Ray, Debes; Aswal, Vinod K.; Nanda, Jayanta
Journal of publication	Soft matter
Year of publication	2020
Journal volume	16
Journal issue	28
Pages of publication	6599 - 6607
a	6.241 ± 0.005 Å
b	5.293 ± 0.004 Å
c	15.726 ± 0.009 Å
α	90°
β	101.19 ± 0.02°
γ	90°
Cell volume	509.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.63 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1973
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1558315.cif
256189	2020-09-06	cif/ Updating files of 1558315 Original log message: Adding full bibliography for 1558315.cif.	1558315.cif
255109	2020-08-06	cif/ Updating files of 1558315 Original log message: Adding full bibliography for 1558315.cif.	1558315.cif
253145	2020-06-13	cif/ Adding structures of 1558315 via cif-deposit CGI script.	1558315.cif