Crystallography Open Database

Information card for entry 1511962

1511961 << 1511962 >> 1511963

Preview

Coordinates	1511962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Prevezol C <b>1</b>
Formula	C20 H33 Br O3
Calculated formula	C20 H33 Br O3
SMILES	Br[C@@H]1[C@](O)(CC[C@@H](C1)C(=C)C[C@@H]1[C@H](O)[C@@](O)(CC[C@H]1C(=C)C)C)C
Title of publication	Synthesis of the Proposed Structures of Prevezol C
Authors of publication	Leung, Anna E.; Blair, Michael; Forsyth, Craig M.; Tuck, Kellie L.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2198
a	9.7546 ± 0.0003 Å
b	10.4476 ± 0.0003 Å
c	10.2161 ± 0.0003 Å
α	90°
β	99.939 ± 0.003°
γ	90°
Cell volume	1025.52 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0228
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1511962.cif
85844	2013-05-07	cif/ Adding structures of 1511962, 1511963 via cif-deposit CGI script.	1511962.cif