Crystallography Open Database

Information card for entry 1502110

Preview

Coordinates	1502110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 N O5 Si
Calculated formula	C22 H31 N O5 Si
SMILES	[Si](Oc1c2C(=O)O[C@H]([C@@H](Cc3ncoc3)C)[C@H](O)c2ccc1C)(C)(C)C(C)(C)C
Title of publication	Regiocontrolled rearrangement of isobenzofurans.
Authors of publication	Egan, Ben A.; Paradowski, Michael; Thomas, Lynne H.; Marquez, Rodolfo
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2086 - 2089
a	10.7398 ± 0.0003 Å
b	8.2057 ± 0.0002 Å
c	25.488 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2246.2 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0534
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502110.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502110.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502110.cif
35432	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502110 via cif-deposit CGI script.	1502110.cif