Crystallography Open Database

Information card for entry 1517663

Preview

Coordinates	1517663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O
Calculated formula	C17 H16 N2 O
SMILES	O1C2CN(N=C1c1ccccc1)CCc1c2cccc1
Title of publication	Ring Enlargement Reaction of C,N-Cyclic-N'-acyl Azomethine Imines with Sulfonium Ylide: An Efficient Synthesis of 3-Benzazepine Derivatives.
Authors of publication	Soeta, Takahiro; Ohgai, Takahiro; Sakai, Takahiro; Fujinami, Shuhei; Ukaji, Yutaka
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4854 - 4857
a	8.2359 ± 0.0005 Å
b	8.5523 ± 0.0007 Å
c	9.8068 ± 0.0007 Å
α	82.635 ± 0.005°
β	75.399 ± 0.004°
γ	78.539 ± 0.005°
Cell volume	652.89 ± 0.08 Å³
Cell temperature	88.2 K
Ambient diffraction temperature	88.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.584
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
275204 (current)	2022-05-07	cif/1/51/76/ Replaced the '' sequence with a backslash symbol ('\') in the value of the '_refine_ls_weighting_details' data item in entry 1517663.	1517663.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517663.cif
124864	2014-10-06	cif/ Updating files of 1517663 Original log message: Adding full bibliography for 1517663.cif.	1517663.cif
123648	2014-09-10	cif/ Adding structures of 1517663 via cif-deposit CGI script.	1517663.cif