Crystallography Open Database

Information card for entry 1547072

Preview

Coordinates	1547072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 O3
Calculated formula	C29 H22 O3
SMILES	O1[C@@](c2ccccc2)([C@H](c2ccccc2)CC(=O)c2ccccc2)c2c(cccc2)C1=O.O1[C@](c2ccccc2)([C@@H](c2ccccc2)CC(=O)c2ccccc2)c2c(cccc2)C1=O
Title of publication	Highly Diastereoselective Crown Ether Catalyzed Arylogous Michael Reaction of 3-Aryl Phthalides.
Authors of publication	Sicignano, Marina; Dentoni Litta, Antonella; Schettini, Rosaria; De Riccardis, Francesco; Pierri, Giovanni; Tedesco, Consiglia; Izzo, Irene; Della Sala, Giorgio
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4383 - 4386
a	9.229 ± 0.007 Å
b	11.78 ± 0.009 Å
c	11.881 ± 0.008 Å
α	116.064 ± 0.007°
β	93.344 ± 0.008°
γ	103.846 ± 0.015°
Cell volume	1106.6 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
200588 (current)	2017-09-12	cif/ Adding structures of 1547072, 1547073 via cif-deposit CGI script.	1547072.cif