Crystallography Open Database

Information card for entry 7221981

7221980 << 7221981 >> 7221982

Preview

Coordinates	7221981.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-Methyl 2-((R)-5-bromo-3-((tert-butoxycarbonyl)amino)-1-methyl-2-oxoindolin-3-yl)-2- isocyano-2-phenylacetate
Formula	C25 H26 Br Cl2 N3 O5
Calculated formula	C25 H26 Br Cl2 N3 O5
SMILES	Brc1cc2[C@](NC(=O)OC(C)(C)C)(C(=O)N(c2cc1)C)[C@]([N]#[C])(c1ccccc1)C(=O)OC.ClCCl
Title of publication	Cinchona Alkaloid Thiourea Mediated Asymmetric Mannich Reaction of Isocyanoacetates with Isatin-Derived Ketimines and Subsequent Cyclization: Enantioselective Synthesis of Spirooxindole Imidazolines
Authors of publication	Zhao, Mei-Xin; Jing, Lei; Zhou, Hao; Shi, Min
Journal of publication	RSC Adv.
Year of publication	2015
a	9.5 ± 0.001 Å
b	14.8773 ± 0.0016 Å
c	19.875 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2809 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0714
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7221981.cif
153889	2015-09-02	cif/ Adding structures of 7221980, 7221981 via cif-deposit CGI script.	7221981.cif