Crystallography Open Database

Information card for entry 1560134

Preview

Coordinates	1560134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl N O
Calculated formula	C17 H20 Cl N O
SMILES	Clc1c2cc(OC)ccc2n2c1[C@@H](C=CC2)CCCC
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	10.4093 ± 0.0008 Å
b	6.0139 ± 0.0004 Å
c	12.2223 ± 0.001 Å
α	90°
β	100.849 ± 0.003°
γ	90°
Cell volume	751.45 ± 0.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0272
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
267079 (current)	2021-07-05	cif/ Updating files of 1560133, 1560134 Original log message: Adding full bibliography for 1560133--1560134.cif.	1560134.cif
261150	2021-01-23	cif/ Adding structures of 1560133, 1560134 via cif-deposit CGI script.	1560134.cif