Crystallography Open Database

Information card for entry 1547056

Preview

Coordinates	1547056.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,5R,6R*)-ethyl-5-methoxy-7,9-dioxobicyclo[4.2.1]nonane-1-carboxylate
Formula	C13 H18 O5
Calculated formula	C13 H18 O5
SMILES	O=C1[C@H]2[C@H](OC)CCC[C@@](C1)(C2=O)C(=O)OCC.O=C1[C@@H]2[C@@H](OC)CCC[C@](C1)(C2=O)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	6.2449 ± 0.0004 Å
b	16.6852 ± 0.0011 Å
c	13.0222 ± 0.0009 Å
α	90°
β	92.659 ± 0.001°
γ	90°
Cell volume	1355.42 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
200565 (current)	2017-09-12	cif/ Adding structures of 1547056 via cif-deposit CGI script.	1547056.cif