Crystallography Open Database

Information card for entry 4027678

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Structure parameters

Common name	ar99
Chemical name	1,4,5,6-tetrahydro-2H-benzo[c]azocin-3-one
Formula	C11 H13 N O
Calculated formula	C11 H13 N O
SMILES	N1Cc2ccccc2CCCC1=O
Title of publication	Conformation of Eight-Membered Benzoannulated Lactams by Combined NMR and DFT Studies
Authors of publication	Agnieszka Witosińska; Bogdan Musielak; Paweł Serda; Maria Owińska; Barbara Rys
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9784 - 9794
a	7.4984 ± 0.0001 Å
b	9.8472 ± 0.0001 Å
c	25.9083 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1913.02 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027678.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027678.cif
81763	2013-04-16	cif/ Adding structures of 4027678 via cif-deposit CGI script.	4027678.cif