Crystallography Open Database

Information card for entry 4111823

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Structure parameters

Formula	C22 H26 O4 S
Calculated formula	C22 H26 O4 S
SMILES	S(c1ccc(cc1)C)(C[C@H]1CC[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)O1)=O
Title of publication	Stereoselective Syntheses of Rolliniastatin 1, Rollimembrin, and Membranacin
Authors of publication	Gyochang Keum; Cheol Hee Hwang; Soon Bang Kang; Youseung Kim; Eun Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10396 - 10399
a	9.601 ± 0.002 Å
b	21.07 ± 0.002 Å
c	9.898 ± 0.002 Å
α	90 ± 0.02°
β	90.86 ± 0.02°
γ	90 ± 0.02°
Cell volume	2002.1 ± 0.6 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	0.0411
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111823.cif
178889	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111823.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111823.cif
63435	2012-08-01	cif/ Adding structures of 4111823 via cif-deposit CGI script.	4111823.cif