Crystallography Open Database

Information card for entry 8102588

Preview

Coordinates	8102588.cif

Structure parameters

Formula	C41 H41 Cl2 N3 O2 S2
Calculated formula	C41 H41 Cl2 N3 O2 S2
Title of publication	Crystal structure of spiro-[2.3'']oxindole-spiro[3.3']-5'-(4-methylsulfanylphenylmethylidene)-1'-benzyl-4'(1H)-pyridinone-4-(4-methylsulfanylphenyl)hexahydro-1H-pyrrolizine — dichloromethane, C40H39N3O2S2 · CH2Cl2
Authors of publication	Xun Li; Aiting Zheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	702
a	9.1853 ± 0.0009 Å
b	12.8463 ± 0.0012 Å
c	17.5594 ± 0.0016 Å
α	70.299 ± 0.009°
β	77.356 ± 0.01°
γ	71.996 ± 0.009°
Cell volume	1839.9 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0748
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102588.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102588.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102588.cif
13327	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102588 via cif-deposit CGI script.	8102588.cif