Crystallography Open Database

Information card for entry 1504066

Preview

Coordinates	1504066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	N12c3c([C@@H]4[C@](OC(=O)C4)(C[C@@H]2CCC1=O)C)cccc3
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	7.6034 ± 0.0003 Å
b	12.7414 ± 0.0005 Å
c	13.9945 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1355.76 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0324
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1504066.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504066.cif
39345	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504066 via cif-deposit CGI script.	1504066.cif