Crystallography Open Database

Information card for entry 1520224

1520223 << 1520224 >> 1520225

Preview

Coordinates	1520224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O2 S
Calculated formula	C22 H22 N4 O2 S
SMILES	S(C1=N[C@]2(c3c(N(C2=O)C)cccc3)[C@@H]2[C@@H](N1C(=O)c1ncccc1)CCC2)C
Title of publication	Catalytic Enantioselective Ring-Opening and Ring-Closing Reactions of 3-Isothiocyanato Oxindoles and N-(2-Picolinoyl)aziridines.
Authors of publication	Wang, Linqing; Yang, Dongxu; Li, Dan; Wang, Rui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3004 - 3007
a	10.363 ± 0.003 Å
b	9.318 ± 0.002 Å
c	11.453 ± 0.004 Å
α	90°
β	112.7 ± 0.04°
γ	90°
Cell volume	1020.3 ± 0.6 Å³
Cell temperature	291.89 ± 0.1 K
Ambient diffraction temperature	291.89 ± 0.1 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	0.1
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
140271 (current)	2015-07-05	cif/ Updating files of 1520224 Original log message: Adding full bibliography for 1520224.cif.	1520224.cif
137807	2015-06-04	cif/ Adding structures of 1520224 via cif-deposit CGI script.	1520224.cif