Crystallography Open Database

Information card for entry 1564787

Preview

Coordinates	1564787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H25 Br N2 O5
Calculated formula	C35 H25 Br N2 O5
SMILES	Brc1ccc(n2nc3ccccc3c2[C@H]2c3c4ccccc4ccc3O[C@H]2c2cc(cc(c2)C(=O)OC)C(=O)OC)cc1
Title of publication	Dirhodium(II)-Catalysed Cycloisomerization of Azaenyne: Rapid Assembly of Centrally and Axially Chiral Isoindazoles Frameworks
Authors of publication	Qiu, Shaotong; Gao, Xiang; Zhu, Shifa
Journal of publication	Chemical Science
Year of publication	2021
a	7.00919 ± 0.00018 Å
b	14.8084 ± 0.0003 Å
c	13.4349 ± 0.0003 Å
α	90°
β	92.747 ± 0.002°
γ	90°
Cell volume	1392.87 ± 0.06 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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

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