Crystallography Open Database

Information card for entry 7121114

Preview

Coordinates	7121114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O2
Calculated formula	C16 H14 N2 O2
SMILES	O=C1N(c2c([C@]31[C@H](C#N)[C@@H]1C[C@H]3CC1=O)cccc2)C
Title of publication	Asymmetric [4+2] annulations to construct norcamphor scaffolds with 2-cyclopentenone via double amine-thiol catalysis.
Authors of publication	Yang, Qian-Qian; Xiao, Wei; Du, Wei; Ouyang, Qin; Chen, Ying-Chun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	9
Pages of publication	1129 - 1132
a	7.7601 ± 0.0003 Å
b	11.4659 ± 0.0004 Å
c	14.7078 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1308.65 ± 0.08 Å³
Cell temperature	293.47 ± 0.1 K
Ambient diffraction temperature	293.47 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228405 (current)	2019-11-17	cif/ Updating files of 7121114 Original log message: Adding full bibliography for 7121114.cif.	7121114.cif
204953	2018-01-09	cif/ Adding structures of 7121114 via cif-deposit CGI script.	7121114.cif