Crystallography Open Database

Information card for entry 1516754

Preview

Coordinates	1516754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N
Calculated formula	C18 H17 N
SMILES	c1(ccccc1)[C@H]1C[C@H](c2cc3ccccc3n12)C.c1(ccccc1)[C@@H]1C[C@@H](c2cc3ccccc3n12)C
Title of publication	Allenyl azide cycloaddition chemistry. Synthesis of annelated indoles from 2-(allenyl)phenyl azide substrates
Authors of publication	Feldman, Ken S.; Iyer, Malliga R.; Hester, II, D. Keith
Journal of publication	Organic Letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	3113 - 3116
a	5.538 ± 0.003 Å
b	9.573 ± 0.005 Å
c	25.815 ± 0.014 Å
α	90°
β	87.27 ± 0.012°
γ	90°
Cell volume	1367 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2243
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	0.829
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1506106
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218621 (current)	2019-09-20	cif/1/ Marked entry 1516754 as a duplicate of entry 1506106.	1516754.cif
218620	2019-09-20	cif/1/ Updated bibliographic information in entries 1506105-1506106, 1516754.	1516754.cif
176729	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.	1516754.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516754.cif
118781	2014-06-30	cif/ Adding structures of 1516754 via cif-deposit CGI script.	1516754.cif