Crystallography Open Database

Information card for entry 1517905

Preview

Coordinates	1517905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 O3 Si
Calculated formula	C27 H34 O3 Si
SMILES	C1(=Cc2c([C@@H](C1)[C@@H](C(=O)OC)/C=C/c1ccccc1)cccc2)O[Si](C(C)(C)C)(C)C
Title of publication	Synthesis of Complex Hexacyclic Compounds via a Tandem Rh(II)-Catalyzed Double-Cyclopropanation/Cope Rearrangement/Diels-Alder Reaction.
Authors of publication	Spangler, Jillian E.; Lian, Yajing; Raikar, Sandeep N.; Davies, Huw M. L.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4794 - 4797
a	6.0234 ± 0.0001 Å
b	10.8338 ± 0.0003 Å
c	37.8963 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2472.97 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0562
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	1517905.cif
124591	2014-10-06	cif/ Adding structures of 1517905 via cif-deposit CGI script.	1517905.cif