Crystallography Open Database

Information card for entry 7118177

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Structure parameters

Formula	C20 H26 N2 O6 S
Calculated formula	C20 H26 N2 O6 S
SMILES	S1[C@@H]2O[C@@H]([C@@H](OC)[C@H](OC)[C@H]2OC\1=N/c1cn(c2c1c(OC)ccc2)C)COC
Title of publication	Divergent reactivity of an indole glucosinolate yields Lossen or Neber rearrangement products: the phytoalexin rapalexin A or a unique β-d-glucopyranose fused heterocycle.
Authors of publication	Pedras, M. S. C.; To, Q. H.; Schatte, G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2505 - 2508
a	14.0216 ± 0.0005 Å
b	21.3117 ± 0.0008 Å
c	6.4976 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1941.64 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.68879 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118177.cif
175866	2016-02-04	cif/ Updating files of 7118177 Original log message: Adding full bibliography for 7118177.cif.	7118177.cif
171841	2016-01-01	cif/ Adding structures of 7118177 via cif-deposit CGI script.	7118177.cif