Crystallography Open Database

Information card for entry 1555399

Preview

Coordinates	1555399.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MW5128
Chemical name	sarpong118
Formula	C18 H22 O3
Calculated formula	C18 H22 O3
SMILES	[C@@]12([C@@]3(CC(=O)c4ccccc4C[C@H](CC1)[C@]3(C)CO2)O)C
Title of publication	Construction of Enantiopure Taxoid and Natural Product-like Scaffolds Using a C-C Bond Cleavage/Arylation Reaction.
Authors of publication	Weber, Manuel; Owens, Kyle; Masarwa, Ahmad; Sarpong, Richmond
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5432 - 5435
a	7.5988 ± 0.0004 Å
b	8.4424 ± 0.0004 Å
c	21.953 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1408.33 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
238610 (current)	2019-11-24	cif/ Adding structures of 1555399 via cif-deposit CGI script.	1555399.cif