Crystallography Open Database

Information card for entry 7240320

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Structure parameters

Common name	DL-phenyllactic acid isonicotinamide
Chemical name	(R,S)-2-hydroxy-3-phenylpropionic acid isonicotinamide
Formula	C15 H16 N2 O4
Calculated formula	C15 H16 N2 O4
SMILES	c1(ccncc1)C(=O)N.C(Cc1ccccc1)(C(=O)O)O
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	5.3395 ± 0.0005 Å
b	11.3914 ± 0.0015 Å
c	11.6131 ± 0.0013 Å
α	78.849 ± 0.009°
β	82.062 ± 0.008°
γ	81.076 ± 0.009°
Cell volume	680.36 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1038
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240320.cif
250831	2020-04-16	cif/ Adding structures of 7240318, 7240319, 7240320, 7240321 via cif-deposit CGI script.	7240320.cif