Crystallography Open Database

Information card for entry 4032678

Preview

Coordinates	4032678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl N O2 S
Calculated formula	C26 H24 Cl N O2 S
SMILES	S(=O)(=O)(n1c2ccccc2c2[C@@H]([C@H](Cl)C[C@@H](c12)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(n1c2ccccc2c2[C@H]([C@@H](Cl)C[C@H](c12)c1ccccc1)C)c1ccc(cc1)C
Title of publication	One-Pot Multicatalytic Approaches for the Synthesis of Cyclohepta[b]indoles, Indolotropones, and Tetrahydrocarbazoles.
Authors of publication	Mishra, Uttam K.; Yadav, Sonu; Ramasastry, S. S. V.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	13
Pages of publication	6729 - 6737
a	10.333 ± 0.003 Å
b	10.854 ± 0.003 Å
c	11.479 ± 0.003 Å
α	94.95 ± 0.004°
β	111.217 ± 0.007°
γ	106.268 ± 0.01°
Cell volume	1126.5 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.087
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
199542 (current)	2017-08-05	cif/ Adding structures of 4032678 via cif-deposit CGI script.	4032678.cif