Crystallography Open Database

Information card for entry 1529848

Preview

Coordinates	1529848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O6
Calculated formula	C17 H20 O6
SMILES	O1C2(OCC1)[C@@H](O)[C@]1(OCCCC1)C(=O)c1cccc(OC)c21.O1C2(OCC1)[C@H](O)[C@@]1(OCCCC1)C(=O)c1cccc(OC)c21
Title of publication	Synthetic Study on Naphthospironone A: Construction of Benzobicyclo[3.2.1]octene Skeleton with Oxaspirocycle.
Authors of publication	Sakata, Juri; Ando, Yoshio; Ohmori, Ken; Suzuki, Keisuke
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3746 - 3749
a	13.5566 ± 0.0009 Å
b	9.9192 ± 0.0006 Å
c	12.1878 ± 0.0009 Å
α	90°
β	114.983 ± 0.001°
γ	90°
Cell volume	1485.55 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0654
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529848.cif
154507	2015-09-05	cif/ Adding structures of 1529848 via cif-deposit CGI script.	1529848.cif