Crystallography Open Database

Information card for entry 1501974

1501973 << 1501974 >> 1501975

Preview

Coordinates	1501974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Br N O3
Calculated formula	C21 H20 Br N O3
SMILES	Brc1cc2C[C@H]3N([C@@H]4c5ccccc5OC[C@@H]4[C@H]3C(=O)OCC)c2cc1.Brc1cc2C[C@@H]3N([C@H]4c5ccccc5OC[C@H]4[C@@H]3C(=O)OCC)c2cc1
Title of publication	Redox isomerization via azomethine ylide intermediates: N-alkyl indoles from indolines and aldehydes.
Authors of publication	Deb, Indubhusan; Das, Deepankar; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	4
Pages of publication	812 - 815
a	20.2038 ± 0.0013 Å
b	5.1569 ± 0.0003 Å
c	18.62 ± 0.0012 Å
α	90°
β	114.023 ± 0.001°
γ	90°
Cell volume	1771.96 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1501974.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501974.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501974.cif
35310	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501974 via cif-deposit CGI script.	1501974.cif