Crystallography Open Database

Information card for entry 1547124

Preview

Structure parameters

Formula	C32 H23 Br2 N O
Calculated formula	C32 H23 Br2 N O
SMILES	Brc1cc2C3([C@@]45c6ccccc6N([C@@]4(OCC5)C(=C3)c3ccccc3)C)c3c(c2cc1)ccc(Br)c3.Brc1cc2C3([C@]45c6ccccc6N([C@]4(OCC5)C(=C3)c3ccccc3)C)c3c(c2cc1)ccc(Br)c3
Title of publication	BF3-Promoted Divergent Reactions between Tryptophols and Propargylic Alcohols.
Authors of publication	Huang, Kai; Sheng, Guorong; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	15
Pages of publication	4114 - 4117
a	7.7055 ± 0.0006 Å
b	25.8797 ± 0.0014 Å
c	13.0746 ± 0.0011 Å
α	90°
β	107.697 ± 0.007°
γ	90°
Cell volume	2483.9 ± 0.3 Å³
Cell temperature	170.1 K
Ambient diffraction temperature	170.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547124.cif
200642	2017-09-12	cif/ Adding structures of 1547124 via cif-deposit CGI script.	1547124.cif