Crystallography Open Database

Information card for entry 4513707

Preview

Coordinates	4513707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N2 O7
Calculated formula	C23 H30 N2 O7
SMILES	N1(CC(=O)N2[C@@H](C1)c1c(CC2)cccc1)C(=O)C1CCCCC1.O=C(O)[C@@H](O)CC(=O)O
Title of publication	Chiral Resolution ofRS-Praziquantel via Diastereomeric Co-Crystal Pair Formation withl-Malic Acid
Authors of publication	Sánchez-Guadarrama, Obdulia; Mendoza-Navarro, Fabiola; Cedillo-Cruz, Alberto; Jung-Cook, Helgi; Arenas-García, Jenniffer I.; Delgado-Díaz, Alejandra; Herrera-Ruiz, Dea; Morales-Rojas, Hugo; Höpfl, Herbert
Journal of publication	Crystal Growth & Design
Year of publication	2016
Journal volume	16
Journal issue	1
Pages of publication	307
a	10.6543 ± 0.001 Å
b	8.4144 ± 0.0007 Å
c	13.5321 ± 0.0011 Å
α	90°
β	112.765 ± 0.01°
γ	90°
Cell volume	1118.64 ± 0.19 Å³
Cell temperature	294.8 ± 0.3 K
Ambient diffraction temperature	294.8 ± 0.3 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	0.0488
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
175772 (current)	2016-02-04	cif/ Updating files of 4513706, 4513707 Original log message: Adding full bibliography for 4513706--4513707.cif.	4513707.cif
170541	2015-11-26	cif/ Adding structures of 4513707 via cif-deposit CGI script.	4513707.cif