Crystallography Open Database

Information card for entry 1547835

Preview

Coordinates	1547835.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-11-methoxy-7-methyl-1,2,3,5,6,7-hexahydro-4H-benzo[3,4] cyclohepta[1,2-b]benzofuran-4-one
Formula	C19 H20 O3
Calculated formula	C19 H20 O3
SMILES	C1CCC(=O)C2=C1c1c([C@@H](CC2)C)oc2ccc(cc12)OC
Title of publication	Beyond optical rotation: what's left is not always right in total synthesis.
Authors of publication	Joyce, Leo A.; Nawrat, Christopher C.; Sherer, Edward C.; Biba, Mirlinda; Brunskill, Andrew; Martin, Gary E.; Cohen, Ryan D.; Davies, Ian W.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	2
Pages of publication	415 - 424
a	8.3146 ± 0.0004 Å
b	11.1767 ± 0.0005 Å
c	16.4216 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1526.06 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0245
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228725 (current)	2019-11-17	cif/ Updating files of 1547835 Original log message: Adding full bibliography for 1547835.cif.	1547835.cif
202436	2017-10-31	cif/ Adding structures of 1547835 via cif-deposit CGI script.	1547835.cif