Crystallography Open Database

Information card for entry 7127292

Preview

Coordinates	7127292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2 S
Calculated formula	C20 H21 N O2 S
SMILES	S(=O)(=O)(N1[C@H]2[C@H]([C@@H]3CC[C@H]2C3)c2c1cccc2)c1ccc(cc1)C
Title of publication	Pd/Xiang-Phos-catalyzed enantioselective intermolecular carboheterofunctionalization of norbornene and norbornadiene.
Authors of publication	Tao, Mengna; Li, Wenbo; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13125 - 13128
a	6.0451 ± 0.0005 Å
b	8.3029 ± 0.0004 Å
c	9.2867 ± 0.0005 Å
α	107.436 ± 0.005°
β	107.421 ± 0.007°
γ	90.517 ± 0.006°
Cell volume	421.8 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
260598 (current)	2021-01-07	cif/ Updating files of 7127292, 7127293 Original log message: Adding full bibliography for 7127292--7127293.cif.	7127292.cif
256551	2020-09-19	cif/ Adding structures of 7127292, 7127293 via cif-deposit CGI script.	7127292.cif