Crystallography Open Database

Information card for entry 2312619

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Structure parameters

Common name	Matrine salicylate monohydrate
Chemical name	(1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-6-Oxo-7,13-diazatetracyclo[7.7.1.0^2,7^.0^13,17^]heptadecan-13-ium 2-hydroxybenzoate monohydrate
Formula	C22 H32 N2 O5
Calculated formula	C22 H32 N2 O5
SMILES	O=C1N2[C@@H]([C@@H]3[C@H]4[NH+](CCC[C@H]4C2)CCC3)CCC1.Oc1ccccc1C(=O)[O-].O
Title of publication	Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms.
Authors of publication	Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	10
a	9.2999 ± 0.0004 Å
b	12.7329 ± 0.0005 Å
c	17.5349 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2076.39 ± 0.15 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
294362 (current)	2024-09-04	cif/ hkl/ Adding structures of 2312618, 2312619, 2312620 via cif-deposit CGI script.	2312619.cif 2312619.hkl