Crystallography Open Database

Information card for entry 1517904

Preview

Coordinates	1517904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 O5
Calculated formula	C46 H42 O5
SMILES	O([C@@H]1[C@@H](c2ccc(cc2)c2ccccc2)[C@@H]2[C@@]3(C(=O)OC)[C@H]4[C@H]5[C@@H]2C2[C@]([C@@H]34)(CCCC1=2)[C@@H](C=C5C(=O)OC)c1ccc(cc1)c1ccccc1)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	6.4278 ± 0.0008 Å
b	20.659 ± 0.003 Å
c	26.404 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3506.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.03
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1517904.cif
124590	2014-10-06	cif/ Adding structures of 1517904 via cif-deposit CGI script.	1517904.cif