Crystallography Open Database

Information card for entry 2021621

2021620 << 2021621 >> 2021622

Preview

Coordinates	2021621.cif
Structure factors	2021621.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>RS</i>)-5-Acetyl-2-chloro-11-methyl-5,6,11,12-tetrahydrobenzo[<i>b</i>,<i>f</i>]azocine
Formula	C18 H18 Cl N O
Calculated formula	C18 H18 Cl N O
SMILES	c1c(Cl)ccc2N(Cc3ccccc3C(Cc12)C)C(=O)C
Title of publication	A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]azepines and 5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines and their conversion to 4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylates and <i>N</i>-acetyl-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines: synthetic sequence, spectroscopic characterization and the structures of two products
Authors of publication	Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	8.333 ± 0.005 Å
b	20.8 ± 0.014 Å
c	9.186 ± 0.006 Å
α	90°
β	107.857 ± 0.017°
γ	90°
Cell volume	1515.5 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0458
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215190 (current)	2019-05-16	cif/ hkl/ Adding structures of 2021620, 2021621 via cif-deposit CGI script.	2021621.cif 2021621.hkl