Crystallography Open Database

Information card for entry 1555257

Preview

Coordinates	1555257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O3 Si
Calculated formula	C20 H28 O3 Si
SMILES	[Si]1(OC[C@]23C1=CC(=C)C[C@]1(OC3=O)CCCC1=C2)(C(C)C)C(C)C.[Si]1(OC[C@@]23C1=CC(=C)C[C@@]1(OC3=O)CCCC1=C2)(C(C)C)C(C)C
Title of publication	Enyne-2-pyrone [4 + 4]-Photocycloaddition: Sesquiterpene Synthesis and a Low-Temperature Cope Rearrangement.
Authors of publication	Khatri, Buddha B.; Sieburth, Scott McN
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4360 - 4363
a	34.403 ± 0.003 Å
b	6.7764 ± 0.0006 Å
c	16.1333 ± 0.0016 Å
α	90°
β	92.333 ± 0.002°
γ	90°
Cell volume	3758 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
238430 (current)	2019-11-24	cif/ Adding structures of 1555257 via cif-deposit CGI script.	1555257.cif