Crystallography Open Database

Information card for entry 4106260

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Structure parameters

Formula	C22 H25 Br O4
Calculated formula	C22 H25 Br O4
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@@]3(C(=CCC3)[C@@]3(O)CC(=O)CC[C@]3(C2)C)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@]3(C(=CCC3)[C@]3(O)CC(=O)CC[C@@]3(C2)C)C)cc1
Title of publication	A Concise, Stereocontrolled Total Synthesis of Rippertenol
Authors of publication	Scott A. Snyder; Daniel A. Wespe; J. Marian von Hof
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8850 - 8853
a	21.341 ± 0.004 Å
b	7.8924 ± 0.0015 Å
c	11.615 ± 0.002 Å
α	90°
β	93.219 ± 0.003°
γ	90°
Cell volume	1953.2 ± 0.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106260.cif
178808	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106260.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106260.cif
53058	2012-04-17	cif/ Adding structures of 4106260 via cif-deposit CGI script.	4106260.cif