Crystallography Open Database

Information card for entry 7119788

7119787 << 7119788 >> 7119789

Preview

Coordinates	7119788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O2
Calculated formula	C21 H19 N O2
SMILES	O=C1N(CCO1)C1=C(C=C[C@]1(C)c1ccccc1)c1ccccc1
Title of publication	Rapid access to cyclopentadiene derivatives through gold-catalyzed cycloisomerization of ynamides with cyclopropenes by preferential activation of alkenes over alkynes.
Authors of publication	Cheng, Xing; Zhu, Lei; Lin, Meijun; Chen, Jianxin; Huang, Xueliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	26
Pages of publication	3745 - 3748
a	8.0521 ± 0.0016 Å
b	10.418 ± 0.002 Å
c	10.027 ± 0.002 Å
α	90°
β	96.73 ± 0.03°
γ	90°
Cell volume	835.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0538
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
194955 (current)	2017-04-05	cif/ Updating files of 7119788 Original log message: Adding full bibliography for 7119788.cif.	7119788.cif
194172	2017-03-11	cif/ Adding structures of 7119788 via cif-deposit CGI script.	7119788.cif