Crystallography Open Database

Information card for entry 1503840

Preview

Coordinates	1503840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 I N O
Calculated formula	C24 H26 I N O
SMILES	[C@@H]1(C)c2ccccc2c2ccccc2C[N+]1(C)[C@@H](CO)c1ccccc1.[I-]
Title of publication	Enantioselective route to 5-methyl- and 5,7-dimethyl-6,7-dihydro-5H-dibenz[c,e]azepine: secondary amines with switchable axial chirality.
Authors of publication	Pira, Silvain L.; Wallace, Timothy W.; Graham, Jonathan P.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1663 - 1666
a	10.0965 ± 0.0003 Å
b	13.5161 ± 0.0005 Å
c	15.1758 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2070.97 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation probe	x-ray
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.	1503840.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503840.cif
39129	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503840 via cif-deposit CGI script.	1503840.cif