Crystallography Open Database

Information card for entry 7218336

Preview

Coordinates	7218336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Br N3 O4 S
Calculated formula	C25 H18 Br N3 O4 S
SMILES	Brc1cccc([C@@H]2Oc3c([C@@H]4[C@@]2(N(=O)=O)C(=S)N[C@]24c4ccccc4N(C2=O)C)cccc3)c1.Brc1cccc([C@H]2Oc3c([C@H]4[C@]2(N(=O)=O)C(=S)N[C@@]24c4ccccc4N(C2=O)C)cccc3)c1
Title of publication	Organocatalytic Domino Michael/Cyclization Reaction: Efficient Synthesis of Multi-functionalized Tetracyclic Spirooxindoles with Multiple Stereocenters
Authors of publication	Xie, Jian-Wu; Fu, Zu-Kang; Pan, Jin-Yun; Xu, Dong-Cheng
Journal of publication	RSC Adv.
Year of publication	2014
a	9.0285 ± 0.0003 Å
b	9.3506 ± 0.0003 Å
c	14.1171 ± 0.0005 Å
α	107.993 ± 0.002°
β	99.488 ± 0.002°
γ	93.745 ± 0.002°
Cell volume	1109.39 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
181910 (current)	2016-04-06	cif/7 Fixing Z values and formulae	7218336.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218336.cif
124545	2014-10-04	cif/ Adding structures of 7218336 via cif-deposit CGI script.	7218336.cif