Crystallography Open Database

Information card for entry 7240321

Preview

Coordinates	7240321.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(L)-phenyllactic acid nictonamide
Chemical name	(S)-2hyrdoxy-3-phenylpropionic acid nicotinamide
Formula	C15 H16 N2 O4
Calculated formula	C15 H16 N2 O4
SMILES	OC(=O)[C@@H](O)Cc1ccccc1.n1ccc(cc1)C(=O)N
Title of publication	Invitation to Submit: The Cambridge Structural Database Structural Similarity in Chiral-Achiral Multi-Component Crystals
Authors of publication	Scowen, Ian J.; Alomar, Taghrid Saad; Munshi, Tasnim; Seaton, Colin Cormack
Journal of publication	CrystEngComm
Year of publication	2020
a	5.304 ± 0.0002 Å
b	11.4994 ± 0.0004 Å
c	11.748 ± 0.0005 Å
α	80.398 ± 0.003°
β	81.767 ± 0.003°
γ	82.135 ± 0.003°
Cell volume	694.52 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
250831 (current)	2020-04-16	cif/ Adding structures of 7240318, 7240319, 7240320, 7240321 via cif-deposit CGI script.	7240321.cif