Crystallography Open Database

Information card for entry 1543009

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Structure parameters

Formula	C17 H16 Br N O2
Calculated formula	C17 H16 Br N O2
SMILES	Brc1cc2[nH]c3c(c2cc1)[C@@H]1[C@](OC)(CC3)C=CC(=O)C1
Title of publication	Enantioselective Construction of Functionalized Tetrahydrocarbazoles Enabled by Asymmetric Relay Catalysis of Gold Complex and Chiral Brønsted Acid.
Authors of publication	Zhao, Feng; Li, Nan; Zhu, Yi-Fan; Han, Zhi-Yong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1506 - 1509
a	10.1594 ± 0.0006 Å
b	11.9897 ± 0.0005 Å
c	12.8474 ± 0.0008 Å
α	90°
β	107.684 ± 0.007°
γ	90°
Cell volume	1490.97 ± 0.15 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0992
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1543009.cif
181400	2016-04-04	cif/ Adding structures of 1543009 via cif-deposit CGI script.	1543009.cif