Crystallography Open Database

Information card for entry 7051976

7051975 << 7051976 >> 7051977

Preview

Coordinates	7051976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 N O12
Calculated formula	C37 H45 N O12
SMILES	N1C2=CC(=O)c3c4c(O[C@](O/C=C/[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](/C=C/C=C(\C1=O)C)C)C)C)C)(C4=O)C)c(c(O)c3C2=O)C
Title of publication	Sampling rifamycin conformational variety by cruising through crystal forms: implications for polymorph screening and for biological models
Authors of publication	Bacchi, Alessia; Carcelli, Mauro; Pelizzi, Giancarlo
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1725
a	24.605 ± 0.006 Å
b	14.569 ± 0.004 Å
c	10.318 ± 0.003 Å
α	90°
β	91.82 ± 0.02°
γ	90°
Cell volume	3696.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.105
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180073 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19.	7051976.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051976.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051976.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051976.cif