Crystallography Open Database

Information card for entry 1555193

Preview

Coordinates	1555193.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-(2H-Indazol-2-yl)-11-tosyl-6a,11a-dihydro-11H-benzo[a]carbazole
Formula	C30 H23 N3 O2 S
Calculated formula	C30 H23 N3 O2 S
SMILES	[C@H]12c3ccccc3C=C[C@@H]2c2c(n3nc4c(c3)cccc4)cccc2N1S(=O)(=O)c1ccc(C)cc1.[C@@H]12c3ccccc3C=C[C@H]2c2c(n3nc4c(c3)cccc4)cccc2N1S(=O)(=O)c1ccc(C)cc1
Title of publication	Rh-Catalyzed C‒C/C‒N bond formation via C‒H activation: synthesis of 2H-indazol-2-yl-benzo[a]carbazoles
Authors of publication	Vivek Kumar, Sundaravel; Banerjee, Sonbidya; Punniyamurthy, Tharmalingam
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	23
Pages of publication	3885
a	13.65 ± 0.003 Å
b	9.7451 ± 0.0019 Å
c	19.194 ± 0.004 Å
α	90°
β	105.2 ± 0.03°
γ	90°
Cell volume	2463.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238380 (current)	2019-11-24	cif/ Adding structures of 1555193 via cif-deposit CGI script.	1555193.cif