Crystallography Open Database

Information card for entry 4026593

Preview

Coordinates	4026593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N O3
Calculated formula	C27 H19 N O3
SMILES	O=N(=O)c1cc2c(c3ccccc3C2=C(c2ccccc2)c2ccc(OC)cc2)cc1
Title of publication	Palladium-Catalyzed Annulation of 2-(1-Alkynyl)biphenyls with Aryl Iodides to Disubstituted Methylidenefluorenes.
Authors of publication	Chin-Chau Chen; Shyh-Chyun Yang; Ming-Jung Wu
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7631 - 7631
a	11.8911 ± 0.0003 Å
b	9.3355 ± 0.0003 Å
c	19.5017 ± 0.0007 Å
α	90°
β	104.559 ± 0.001°
γ	90°
Cell volume	2095.36 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1426
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026593.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026593.cif
39695	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026593 via cif-deposit CGI script.	4026593.cif