Crystallography Open Database

Information card for entry 1514343

Preview

Coordinates	1514343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 O2
Calculated formula	C28 H28 O2
SMILES	O=C1[C@]2([C@@H]([C@H]([C@@]1([C@H](C2)c1ccc(OC)cc1)C)c1ccccc1)c1ccccc1)C.O=C1[C@@]2([C@H]([C@@H]([C@]1([C@@H](C2)c1ccc(OC)cc1)C)c1ccccc1)c1ccccc1)C
Title of publication	Formal Homologous Aldol Reactions: Interrupting the Nazarov Cyclization via Carboalkoxylation of Alkynes.
Authors of publication	Wu, Yen-Ku; West, F. G.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2534 - 2537
a	10.2369 ± 0.0001 Å
b	10.9853 ± 0.0002 Å
c	19.9009 ± 0.0003 Å
α	90°
β	102.032 ± 0.001°
γ	90°
Cell volume	2188.8 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0375
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
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.	1514343.cif
112814	2014-05-04	cif/ Updating files of 1514343 Original log message: Adding full bibliography for 1514343.cif.	1514343.cif
109518	2014-04-16	cif/ Adding structures of 1514343 via cif-deposit CGI script.	1514343.cif