Crystallography Open Database

Information card for entry 1547060

Preview

Coordinates	1547060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Br O5
Calculated formula	C18 H23 Br O5
SMILES	Brc1c2CC[C@@H]([C@H](O)C[C@H](c2ccc1)C(=O)OCC)C(=O)OCC.Brc1c2CC[C@H]([C@@H](O)C[C@@H](c2ccc1)C(=O)OCC)C(=O)OCC
Title of publication	An Approach to the Welwistatin Core via a Diazoketone Rearrangement-Ring Expansion Strategy.
Authors of publication	Lam, Shuk Mei; Wong, Wing-Tak; Chiu, Pauline
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4468 - 4471
a	5.2059 ± 0.0009 Å
b	10.5536 ± 0.0018 Å
c	16.861 ± 0.003 Å
α	99.88 ± 0.002°
β	95.519 ± 0.002°
γ	92.866 ± 0.002°
Cell volume	906.3 ± 0.3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.047
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200569 (current)	2017-09-12	cif/ Adding structures of 1547060 via cif-deposit CGI script.	1547060.cif