Crystallography Open Database

Information card for entry 7246828

Preview

Coordinates	7246828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H63 N4 O12.5
Calculated formula	C45 H63 N4 O12.5
SMILES	[C@]12(OC=C[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](C=CC=C(C(=O)Nc3c(c(O)c4c(C1=O)c(O2)c(c([O-])c4c3O)C)/C=N/N1CC[NH+](CC1)C)C)C)C)C)C)C.OCCCC
Title of publication	The effect of solvent–crystal interaction on the morphology of a solvate of rifampicin
Authors of publication	Xu, Yiming; Chen, Kui; Ju, Xiang; Wu, Bin; Li, Xiaoting; Ji, Lijun; Wu, Yanyang
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	25
Pages of publication	3662 - 3673
a	14.1064 ± 0.0007 Å
b	23.6828 ± 0.0012 Å
c	17.4985 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5845.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0492
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7246828.cif
284918	2023-07-05	cif/ Updating files of 7246828 Original log message: Adding full bibliography for 7246828.cif.	7246828.cif
283990	2023-05-25	cif/ Adding structures of 7246828 via cif-deposit CGI script.	7246828.cif