Crystallography Open Database

Information card for entry 4028699

Preview

Coordinates	4028699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 N O4
Calculated formula	C27 H29 N O4
SMILES	O1[C@H](c2c(OC)ccc(OC)c2)[C@@H](N(C)C)c2ccccc2[C@@H]1CC(=O)c1ccccc1.O1[C@@H](c2c(OC)ccc(OC)c2)[C@H](N(C)C)c2ccccc2[C@H]1CC(=O)c1ccccc1
Title of publication	Preparation of Polysubstituted Isochromanes by Addition of ortho-Lithiated Aryloxiranes to Enaminones
Authors of publication	Antonio Salomone; Filippo Maria Perna; Francesca Claudia Sassone; Aurelia Falcicchio; Jure Bezenšek; Jurij Svete; Branko Stanovnik; Saverio Florio; Vito Capriati
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11059 - 11065
a	21.212 Å
b	13.035 Å
c	8.79 Å
α	90°
β	105.71°
γ	90°
Cell volume	2339.63 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1773
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028699.cif
94934	2014-01-28	cif/ Adding structures of 4028699 via cif-deposit CGI script.	4028699.cif