Crystallography Open Database

Information card for entry 7229757

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Structure parameters

Formula	C32 H59 Cl N2 O7 S
Calculated formula	C32 H59 Cl N2 O7 S
SMILES	S(C(CNC(=O)[C@@H]([NH3+])C(C)C)(C)C)CC(=O)O[C@@H]1[C@@]2([C@H]3C(=O)CC[C@@]3([C@@H]([C@@H](O)[C@@](C1)(C)C=C)C)CC[C@@H]2C)C.[Cl-].OC.O
Title of publication	Crystal structures and phase transformation of two novel solvates of valnemulin hydrochloride
Authors of publication	Ouyang, Jinbo; Na, Bing; Zhou, Limin; Xiao, Saijin; Xiong, Guoxuan; Jin, Tianxiang
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	563
a	8.3555 ± 0.0017 Å
b	16.471 ± 0.003 Å
c	13.319 ± 0.003 Å
α	90°
β	105.13 ± 0.03°
γ	90°
Cell volume	1769.5 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229757.cif
228962	2019-11-17	cif/ Updating files of 7229756, 7229757 Original log message: Adding full bibliography for 7229756--7229757.cif.	7229757.cif
204300	2017-12-16	cif/ Adding structures of 7229756, 7229757 via cif-deposit CGI script.	7229757.cif