Crystallography Open Database

Information card for entry 7240318

Preview

Coordinates	7240318.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(DL)-malic acid nicotinamide
Chemical name	(R, S)-2-hydroxysuccinic acid nicotinamide
Formula	C10 H12 N2 O6
Calculated formula	C10 H12 N2 O6
SMILES	n1cccc(c1)C(=O)N.O=C(O)C(O)CC(=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	18.629 ± 0.003 Å
b	5.2842 ± 0.0008 Å
c	22.841 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2248.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7240318.cif
250831	2020-04-16	cif/ Adding structures of 7240318, 7240319, 7240320, 7240321 via cif-deposit CGI script.	7240318.cif