Crystallography Open Database

Information card for entry 1503210

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Structure parameters

Formula	C22 H27 Br O5
Calculated formula	C22 H27 Br O5
SMILES	Brc1ccc(cc1)C(=O)OC/C(=C/[C@]1(C=C([C@H](C[C@@]1(O)C(=O)OC)C)C)C)C.Brc1ccc(cc1)C(=O)OC/C(=C/[C@@]1(C=C([C@@H](C[C@]1(O)C(=O)OC)C)C)C)C
Title of publication	Convergent route to the spirohexenolide macrocycle.
Authors of publication	Jones, Brian D.; La Clair, James J.; Moore, Curtis E.; Rheingold, Arnold L.; Burkart, Michael D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4516 - 4519
a	9.745 ± 0.003 Å
b	10.404 ± 0.003 Å
c	11.659 ± 0.004 Å
α	69.894 ± 0.005°
β	67.4 ± 0.006°
γ	87.178 ± 0.005°
Cell volume	1020.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503210.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503210.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503210.cif
37095	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503210 via cif-deposit CGI script.	1503210.cif