Crystallography Open Database

Information card for entry 7110954

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Structure parameters

Formula	C19 H23 Cl O4 Se
Calculated formula	C19 H23 Cl O4 Se
SMILES	[Se]([C@@H]1[C@@H]2O[C@H](CCC(=O)[C@@H](Cl)C1)[C@](C2)(C)OC(=O)C)c1ccccc1
Title of publication	Construction of the 11-oxabicyclo[6.2.1]undecane core of the cladiellins by a novel rearrangement reaction
Authors of publication	Clark, J. Stephen; Wong, Yung-Sing
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	12
Pages of publication	1079
a	5.2491 ± 0.0002 Å
b	21.3577 ± 0.001 Å
c	16.4109 ± 0.0008 Å
α	90°
β	90.709 ± 0.003°
γ	90°
Cell volume	1839.66 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.116
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
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.	7110954.cif
180223	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/09.	7110954.cif
96073	2014-01-28	cif/ Adding structures of 7110953, 7110954 via cif-deposit CGI script.	7110954.cif