Crystallography Open Database

Information card for entry 7158325

Preview

Coordinates	7158325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N O7 S
Calculated formula	C29 H27 N O7 S
SMILES	S(=O)(=O)(N1c2c(oc3c2cccc3)[C@H](c2ccc(OC)cc2)[C@H](C(=O)C1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1c2c(oc3c2cccc3)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)C1)C(=O)OCC)c1ccc(cc1)C
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	8.1947 ± 0.0001 Å
b	13.0078 ± 0.0002 Å
c	13.8955 ± 0.0002 Å
α	112.119 ± 0.002°
β	96.231 ± 0.001°
γ	100.047 ± 0.001°
Cell volume	1326.27 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0448
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7158325.cif
269394	2021-09-30	cif/ Adding structures of 7158322, 7158323, 7158324, 7158325, 7158326 via cif-deposit CGI script.	7158325.cif