Crystallography Open Database

Information card for entry 1560133

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Structure parameters

Formula	C19 H16 Br N
Calculated formula	C19 H16 Br N
SMILES	Brc1ccc([C@H]2c3n(c4ccccc4c3C)CC=C2)cc1
Title of publication	Asymmetric construction of pyrido[1,2-<i>a</i>]-1<i>H</i>-indole derivatives <i>via</i> a gold-catalyzed cycloisomerization.
Authors of publication	Jiang, Feng; Fu, Chunling; Ma, Shengming
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	696 - 701
a	10.077 ± 0.004 Å
b	5.678 ± 0.003 Å
c	13.478 ± 0.006 Å
α	90°
β	96.922 ± 0.017°
γ	90°
Cell volume	765.6 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560133.cif
267079	2021-07-05	cif/ Updating files of 1560133, 1560134 Original log message: Adding full bibliography for 1560133--1560134.cif.	1560133.cif
261150	2021-01-23	cif/ Adding structures of 1560133, 1560134 via cif-deposit CGI script.	1560133.cif