Crystallography Open Database

Information card for entry 1547055

Preview

Coordinates	1547055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O4
Calculated formula	C13 H18 N2 O4
SMILES	O=C1C(=N#N)[C@]2(O)[C@](C1)(CCC[C@@H]2C)C(=O)OCC.O=C1C(=N#N)[C@@]2(O)[C@@](C1)(CCC[C@H]2C)C(=O)OCC
Title of publication	Rearrangements of α-Diazo-β-hydroxyketones for the Synthesis of Bicyclo[m.n.1]alkanones.
Authors of publication	Li, Zhengning; Lam, Shuk Mei; Ip, Ignatius; Wong, Wing-Tak; Chiu, Pauline
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4464 - 4467
a	7.536 ± 0.0007 Å
b	8.9321 ± 0.0009 Å
c	10.4173 ± 0.001 Å
α	103.152 ± 0.001°
β	95.411 ± 0.001°
γ	90.804 ± 0.001°
Cell volume	679.32 ± 0.11 Å³
Cell temperature	305 ± 2 K
Ambient diffraction temperature	305 ± 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	0.0441
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
200564 (current)	2017-09-12	cif/ Adding structures of 1547055 via cif-deposit CGI script.	1547055.cif