Crystallography Open Database

Information card for entry 1504065

Preview

Coordinates	1504065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	O1[C@]2([C@H](c3c(N4[C@H](C2)CCC4=O)cccc3)CC1)C.O1[C@@]2([C@@H](c3c(N4[C@@H](C2)CCC4=O)cccc3)CC1)C
Title of publication	Synthetic study on tetrapetalones: stereoselective cyclization of N-acyliminium ion to construct substituted 1-benzazepines.
Authors of publication	Li, Cheng; Li, Xinyu; Hong, Ran
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	18
Pages of publication	4036 - 4039
a	7.1402 ± 0.0002 Å
b	12.5429 ± 0.0003 Å
c	15.2299 ± 0.0003 Å
α	90°
β	101.104 ± 0.001°
γ	90°
Cell volume	1338.44 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1504065.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504065.cif
39344	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504065 via cif-deposit CGI script.	1504065.cif