Crystallography Open Database

Information card for entry 7218335

Preview

Coordinates	7218335.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@@]5(NC(=S)[C@@]24N(=O)=O)C(=O)N(c2c5cccc2)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	7.8034 ± 0.001 Å
b	9.521 ± 0.0013 Å
c	30.485 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2264.9 ± 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	0.0588
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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	7218335.cif
180514	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218335.cif
124544	2014-10-04	cif/ Adding structures of 7218335 via cif-deposit CGI script.	7218335.cif