Crystallography Open Database

Information card for entry 1546802

Preview

Coordinates	1546802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br N2 O4
Calculated formula	C16 H15 Br N2 O4
SMILES	Brc1c2CC[C@@]3(O)C(=N#N)C(=O)C[C@@]3(C(=O)OCC)c2ccc1.Brc1c2CC[C@]3(O)C(=N#N)C(=O)C[C@]3(C(=O)OCC)c2ccc1
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	13.6026 ± 0.0012 Å
b	8.524 ± 0.0008 Å
c	14.8834 ± 0.0014 Å
α	90°
β	113.044 ± 0.001°
γ	90°
Cell volume	1588 ± 0.3 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
200730 (current)	2017-09-12	cif/ Updating files of 1546802 Original log message: Adding full bibliography for 1546802.cif.	1546802.cif
199910	2017-08-24	cif/ Adding structures of 1546802 via cif-deposit CGI script.	1546802.cif