Crystallography Open Database

Information card for entry 4135476

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Structure parameters

Formula	C30 H23 Br Cl2 N4 O5 S
Calculated formula	C30 H23 Br Cl2 N4 O5 S
SMILES	Brc1ccc(S(=O)(=O)N2C(=O)[C@@]3(c4ccccc4)[C@@H]4[C@H]5N6N(C(=O)N(C6=O)c6ccccc6)[C@H](C=C5)[C@]34C2)cc1.ClCCl.Brc1ccc(S(=O)(=O)N2C(=O)[C@]3(c4ccccc4)[C@H]4[C@@H]5N6N(C(=O)N(C6=O)c6ccccc6)[C@@H](C=C5)[C@@]34C2)cc1.ClCCl
Title of publication	Asymmetric Intramolecular Dearomatization of Nonactivated Arenes with Ynamides for Rapid Assembly of Fused Ring System under Silver Catalysis
Authors of publication	Ito, Tsubasa; Harada, Shingo; Homma, Haruka; Takenaka, Hiroki; Hirose, Shumpei; Nemoto, Tetsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	10.1732 ± 0.0005 Å
b	10.8571 ± 0.0005 Å
c	14.6473 ± 0.0007 Å
α	71.482 ± 0.005°
β	78.632 ± 0.006°
γ	79.222 ± 0.006°
Cell volume	1490.43 ± 0.13 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135476.cif
260317	2021-01-01	cif/ Adding structures of 4135476 via cif-deposit CGI script.	4135476.cif