Crystallography Open Database

Information card for entry 7113055

Preview

Coordinates	7113055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl N O7 S2
Calculated formula	C33 H30 Cl N O7 S2
SMILES	c12ccccc1[C@@H]1[C@@H](C(=O)OCC)ON(c3cc(ccc3)Cl)[C@@H]1[C@H]2CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.c12ccccc1[C@H]1[C@H](C(=O)OCC)ON(c3cc(ccc3)Cl)[C@H]1[C@@H]2CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Title of publication	Highly stereoselective synthesis of indanes with four stereogenic centers via sequential Michael reaction and [3+2] cycloaddition.
Authors of publication	Chua, Pei Juan; Tan, Bin; Yang, Limin; Zeng, Xiaofei; Zhu, Di; Zhong, Guofu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	40
Pages of publication	7611 - 7613
a	9.6853 ± 0.001 Å
b	10.361 ± 0.0009 Å
c	16.908 ± 0.002 Å
α	98.959 ± 0.006°
β	94.333 ± 0.006°
γ	117.259 ± 0.004°
Cell volume	1468.9 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0526
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113055.cif
112225	2014-04-30	cif/ Adding structures of 7113055 via cif-deposit CGI script.	7113055.cif