Crystallography Open Database

Information card for entry 4101867

Preview

Structure parameters

Formula	C24 H19 N2 O
Calculated formula	C24 H20 N2 O
SMILES	n1(nc(c2[C@H](c3c(c12)cccc3)c1ccccc1)C)c1ccc(OC)cc1
Title of publication	Enantioselective Synthesis of Substituted Indanones from Silyloxyallenes
Authors of publication	Jonathan A. Brekan; Troy E. Reynolds; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1472 - 1473
a	5.543 ± 0.0001 Å
b	8.2574 ± 0.0001 Å
c	10.6426 ± 0.0002 Å
α	71.438 ± 0.001°
β	75.465 ± 0.001°
γ	89.918 ± 0.001°
Cell volume	445.363 ± 0.013 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4101867.cif
178764	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/18.	4101867.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101867.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101867.cif
24686	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101867 via cif-deposit CGI script.	4101867.cif