Crystallography Open Database

Information card for entry 7158313

Preview

Coordinates	7158313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 Cl N2 O5 S2
Calculated formula	C36 H29 Cl N2 O5 S2
SMILES	S(=O)(=O)(NC1=C2[C@]3(c4c(N(C3=O)C)ccc(Cl)c4)C(=C[C@@]2(Sc2c1cccc2)c1ccccc1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(NC1=C2[C@@]3(c4c(N(C3=O)C)ccc(Cl)c4)C(=C[C@]2(Sc2c1cccc2)c1ccccc1)C(=O)OCC)c1ccc(cc1)C
Title of publication	Catalyst-controlled switchable [4 + 1], [4 + 3] and [3 + 2] domino reactions of azadienes and MBH carbonates: diverse synthesis of benzothiophene fused derivatives.
Authors of publication	Zeng, Wenlei; Yu, Aimin; Meng, Xiangtai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	40
Pages of publication	8783 - 8788
a	21.0158 ± 0.0008 Å
b	10.2669 ± 0.0003 Å
c	18.2254 ± 0.0006 Å
α	90°
β	108.556 ± 0.004°
γ	90°
Cell volume	3728 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.083
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
270509 (current)	2021-11-06	cif/ Updating files of 7158307, 7158308, 7158309, 7158310, 7158311, 7158312, 7158313 Original log message: Adding full bibliography for 7158307--7158313.cif.	7158313.cif
269236	2021-09-22	cif/ Adding structures of 7158307, 7158308, 7158309, 7158310, 7158311, 7158312, 7158313 via cif-deposit CGI script.	7158313.cif