Crystallography Open Database

Information card for entry 1529307

Preview

Coordinates	1529307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 O7 Si
Calculated formula	C29 H36 O7 Si
SMILES	[Si]1(O[C@@]2([C@@]3(OCCCC3)[C@H](OCc3ccccc3)C3(OCCO3)c3c2cccc3OC)C(=C)CO1)(C)C.[Si]1(O[C@]2([C@]3(OCCCC3)[C@@H](OCc3ccccc3)C3(OCCO3)c3c2cccc3OC)C(=C)CO1)(C)C
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	14.1631 ± 0.0005 Å
b	11.4869 ± 0.0004 Å
c	16.4977 ± 0.0005 Å
α	90°
β	94.808 ± 0.001°
γ	90°
Cell volume	2674.57 ± 0.16 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 2 K
Number of distinct elements	4
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	0.0585
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1529307.cif
154767	2015-09-06	cif/ Updating files of 1529307 Original log message: Adding full bibliography for 1529307.cif.	1529307.cif
152643	2015-07-31	cif/ Adding structures of 1529307 via cif-deposit CGI script.	1529307.cif