Crystallography Open Database

Information card for entry 1502533

Preview

Coordinates	1502533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Br N2
Calculated formula	C29 H25 Br N2
SMILES	Brc1ccc([C@H]2Nc3c(c4c5c2c[nH]c5ccc4)cc(cc3)C)cc1.c1ccccc1C
Title of publication	Catalytic asymmetric Pictet-Spengler-type reaction for the synthesis of optically active indolo[3,4-cd][1]benzazepines.
Authors of publication	Cheng, Dao-Juan; Wu, Hai-Bian; Tian, Shi-Kai
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5636 - 5639
a	8.631 ± 0.0011 Å
b	12.0157 ± 0.0014 Å
c	22.767 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2361.1 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.0578
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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