Crystallography Open Database

Information card for entry 1508683

Preview

Coordinates	1508683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O3
Calculated formula	C20 H22 O3
SMILES	O=C1[C@]2(CCCC(=O)[C@H]2[C@@H](OC)C#Cc2ccccc2)CCC1.O=C1[C@@]2(CCCC(=O)[C@@H]2[C@H](OC)C#Cc2ccccc2)CCC1
Title of publication	Tandem semipinacol-type 1,2-carbon migration/aldol reaction toward the construction of [5-6-7] all-carbon tricyclic core of Calyciphylline A-type alkaloids.
Authors of publication	Yang, Ming; Wang, Lin; He, Zheng-He; Wang, Shao-Hua; Zhang, Shu-Yu; Tu, Yong-Qiang; Zhang, Fu-Min
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	5114 - 5117
a	9.3 ± 0.04 Å
b	18.67 ± 0.08 Å
c	19.8 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	3438 ± 2 Å³
Cell temperature	239.05 ± 0.1 K
Ambient diffraction temperature	239.05 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.7107 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.	1508683.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508683.cif
72165	2013-01-21	cif/ Adding structures of 1508683 via cif-deposit CGI script.	1508683.cif