Crystallography Open Database

Information card for entry 4121456

Preview

Coordinates	4121456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 Br O4
Calculated formula	C29 H35 Br O4
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@H](C3=C(CC[C@H]2C)C(CCC3)(C)C)c2c(OC)ccc(OC)c2)cc1
Title of publication	Cyclopropene cycloadditions with annulated furans: total synthesis of (+)- and (-)-frondosin B and (+)-frondosin a.
Authors of publication	Oblak, E. Zachary; Vanheyst, Michael D.; Li, Jin; Wiemer, Andrew J.; Wright, Dennis L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	11
Pages of publication	4309 - 4315
a	7.5438 ± 0.0006 Å
b	10.6784 ± 0.0009 Å
c	32.488 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2617.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121456.cif
107789	2014-03-22	cif/ Adding structures of 4121456 via cif-deposit CGI script.	4121456.cif