Crystallography Open Database

Information card for entry 1551074

Preview

Coordinates	1551074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H33 Br N2 O4 S
Calculated formula	C48 H33 Br N2 O4 S
SMILES	Brc1c(c2c3c(ccc4c3cc(cc4)c3ccccc3)n(c2c2c3ccccc3ccc2OS(=O)(=O)c2ccc(cc2)C)NC(=O)c2ccccc2)cccc1
Title of publication	Conversion of Two Stereocenters to One or Two Chiral Axes: Atroposelective Synthesis of 2,3-Diarylbenzoindoles
Authors of publication	Hu, Yu-Long; Wang, Zhe; Yang, Hui; Chen, Jie; Wu, Zi-Bo; Lei, Yibo; Zhou, Ling
Journal of publication	Chemical Science
Year of publication	2019
a	15.033 ± 0.005 Å
b	8.026 ± 0.002 Å
c	18.952 ± 0.006 Å
α	90°
β	93.392 ± 0.006°
γ	90°
Cell volume	2282.6 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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