Crystallography Open Database

Information card for entry 7158323

Preview

Coordinates	7158323.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ss
Formula	C28 H25 N O5 S2
Calculated formula	C28 H25 N O5 S2
SMILES	S(=O)(=O)(N1CC(=O)[C@H](C(=O)OCC)[C@@H](c2ccccc2)c2sc3c(c12)cccc3)c1ccc(C)cc1.S(=O)(=O)(N1CC(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2)c2sc3c(c12)cccc3)c1ccc(C)cc1
Title of publication	Stereoselective [4 + 3] annulation of azadienes and ethyl 4-bromo-3-oxobutanoate: construction of benzindeno-fused azepine derivatives.
Authors of publication	Shen, Jinhui; Yu, Aimin; Meng, Xiangtai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	41
Pages of publication	9026 - 9030
a	8.3217 ± 0.0011 Å
b	10.3997 ± 0.0014 Å
c	15.418 ± 0.002 Å
α	84.83 ± 0.002°
β	78.631 ± 0.002°
γ	85.649 ± 0.002°
Cell volume	1300.5 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
270498 (current)	2021-11-06	cif/ Updating files of 7158322, 7158323, 7158324, 7158325, 7158326 Original log message: Adding full bibliography for 7158322--7158326.cif.	7158323.cif
269394	2021-09-30	cif/ Adding structures of 7158322, 7158323, 7158324, 7158325, 7158326 via cif-deposit CGI script.	7158323.cif