Crystallography Open Database

Information card for entry 4024646

Preview

Coordinates	4024646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 N2 O Si
Calculated formula	C25 H34 N2 O Si
SMILES	c12ccccc1c1c(C(=C3[C@H]1[C@@](C(CC3)(C)C)(C#N)O[Si](C)(C)C(C)(C)C)C)[nH]2.c12ccccc1c1c(C(=C3[C@@H]1[C@](C(CC3)(C)C)(C#N)O[Si](C)(C)C(C)(C)C)C)[nH]2
Title of publication	Allenyl Azide Cycloaddition Chemistry. 2,3-Cyclopentennelated Indole Synthesis through Indolidene Intermediates
Authors of publication	Feldman, Ken S.; Hester, D. Keith; Iyer, Malliga R.; Munson, Paul J.; Silva López, Carlos; Faza, Olalla Nieto
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	14
Pages of publication	4958 - 4974
a	9.779 ± 0.003 Å
b	10.939 ± 0.003 Å
c	11.635 ± 0.004 Å
α	89.483 ± 0.006°
β	77.658 ± 0.005°
γ	85.916 ± 0.005°
Cell volume	1212.8 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
210090 (current)	2018-08-23	cif/4/02/ Updating bibliography in entries 4024643-4024648, 4028954. Marking entry 4028954 as a duplicate of entry 4024645.	4024646.cif
192782	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4024646.cif
178425	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 4/02/46.	4024646.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024646.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024646.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024646.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024646.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024646.cif