Crystallography Open Database

Information card for entry 1555895

Preview

Coordinates	1555895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O3 S
Calculated formula	C16 H12 O3 S
SMILES	s1cccc1C(=O)[C@H](O)c1c(O)c2ccccc2cc1
Title of publication	Organocatalytic Enantioselective Synthesis of α-Hydroxyketones through a Friedel-Crafts Reaction of Naphthols and Activated Phenols with Aryl- and Alkylglyoxal Hydrates.
Authors of publication	Vila, Carlos; Quintero, Lucia; Blay, Gonzalo; Muñoz, M Carmen; Pedro, José R
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5652 - 5655
a	6.4113 ± 0.0002 Å
b	10.0776 ± 0.0003 Å
c	20.2079 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1305.64 ± 0.07 Å³
Cell temperature	250 ± 1 K
Ambient diffraction temperature	250 ± 1 K
Number of distinct elements	4
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	0.0447
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
239220 (current)	2019-11-24	cif/ Adding structures of 1555895 via cif-deposit CGI script.	1555895.cif