Crystallography Open Database

Information card for entry 1551419

Preview

Coordinates	1551419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H50 N2 O11
Calculated formula	C37 H50 N2 O11
SMILES	N1C(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C(=C1C2=O)c1occc1)C)C.O1CCCC1
Title of publication	Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90
Authors of publication	Russell R. A. Kitson; Chuan-Hsin Chang; Rui Xiong; Huw E. L. Williams; Adrienne L. Davis; William Lewis; Donna L. Dehn; David Siegel; S. Mark Roe; Chrisostomos Prodromou; David Ross; Christopher J. Moody
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	307 - 314
a	10.5002 ± 0.0007 Å
b	10.3073 ± 0.001 Å
c	16.5868 ± 0.0017 Å
α	90°
β	93.853 ± 0.008°
γ	90°
Cell volume	1791.1 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1233
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.1962
Weighted residual factors for all reflections included in the refinement	0.2266
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215957 (current)	2019-06-14	cif/ Adding structures of 1551419 via cif-deposit CGI script.	1551419.cif