Crystallography Open Database

Information card for entry 1507127

Preview

Coordinates	1507127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O4
Calculated formula	C18 H24 O4
SMILES	O=C1[C@](c2cc(ccc2OC)C)(CCC[C@]1(C(=O)OC)C)C.O=C1[C@@](c2cc(ccc2OC)C)(CCC[C@@]1(C(=O)OC)C)C
Title of publication	Total synthesis of (+/-)-herbertenolide by stereospecific formation of vicinal quaternary centers in a crystalline ketone.
Authors of publication	Ng, Danny; Yang, Zhe; Garcia-Garibay, Miguel A
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	4
Pages of publication	645 - 647
a	8.7539 ± 0.0013 Å
b	14.491 ± 0.002 Å
c	13.0722 ± 0.0019 Å
α	90°
β	95.806 ± 0.003°
γ	90°
Cell volume	1649.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1507127.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507127.cif
51698	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507127 via cif-deposit CGI script.	1507127.cif