Crystallography Open Database

Information card for entry 4035802

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Structure parameters

Formula	C20 H27 Br N2 O4
Calculated formula	C20 H27 Br N2 O4
SMILES	Br[C@]12c3c(N([C@H]1N(CC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc3
Title of publication	Enantioselective Bromocyclization of Tryptamines Induced by Chiral Co(III)-Complex-Templated Brønsted Acids under an Air Atmosphere.
Authors of publication	Liu, Kun; Jiang, Hua-Jie; Li, Na; Li, Hui; Wang, Jing; Zhang, Zheng-Zhu; Yu, Jie
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6815 - 6823
a	9.9305 ± 0.0001 Å
b	12.059 ± 0.0001 Å
c	18.5891 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2226.08 ± 0.04 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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