Crystallography Open Database

Information card for entry 4027111

Preview

Coordinates	4027111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H69 Cl N2 O8
Calculated formula	C41 H67 Cl N2 O8
SMILES	C1[C@H]([C@@H]([C@]2([C@@H]3CC[C@H]4C(=CC(=O)[C@@]5([C@@]4(CC[C@@]([C@H]5C(=O)O)([C@H](C)C(C)C)C)C)C)[C@@]13COC2)C)OC[C@@](C(C)C)(C)[NH2+]C)OC(=O)C.C(#N)C.[Cl-].O
Title of publication	Synthesis of Antifungal Glucan Synthase Inhibitors from Enfumafungin
Authors of publication	Yong-Li Zhong; Donald R. Gauthier; Yao-Jun Shi; Mark McLaughlin; John Y. L. Chung; Philippe Dagneau; Benjamin Marcune; Shane W. Krska; Richard G. Ball; Robert A. Reamer; Nobuyoshi Yasuda
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3297 - 3310
a	16.1486 ± 0.0007 Å
b	6.845 ± 0.0003 Å
c	18.5516 ± 0.0008 Å
α	90°
β	94.31 ± 0.001°
γ	90°
Cell volume	2044.84 ± 0.15 Å³
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027111.cif
171447	2015-12-11	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries.	4027111.cif
81179	2013-04-14	cif/ Adding structures of 4027111 via cif-deposit CGI script.	4027111.cif