Crystallography Open Database

Information card for entry 1503330

Preview

Coordinates	1503330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H44 B N2 O
Calculated formula	C41 H44 B N2 O
Title of publication	Friedel-Crafts acylation of pyrroles and indoles using 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) as a nucleophilic catalyst.
Authors of publication	Taylor, James E.; Jones, Matthew D.; Williams, Jonathan M. J.; Bull, Steven D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5740 - 5743
a	10.969 ± 0.004 Å
b	19.154 ± 0.003 Å
c	15.685 ± 0.002 Å
α	90°
β	104.199 ± 0.014°
γ	90°
Cell volume	3194.7 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.2174
Weighted residual factors for all reflections included in the refinement	0.2585
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1503330.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503330.cif
37205	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503330 via cif-deposit CGI script.	1503330.cif