Crystallography Open Database

Information card for entry 4037823

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Structure parameters

Formula	C28 H21 Cl N4 O2 S
Calculated formula	C28 H21 Cl N4 O2 S
SMILES	S(=O)(=O)(N1[C@H]2[C@@H](c3c4N(c5ncccn5)CCc4ccc13)C=Cc1c2cccc1)c1ccc(Cl)cc1.S(=O)(=O)(N1[C@@H]2[C@H](c3c4N(c5ncccn5)CCc4ccc13)C=Cc1c2cccc1)c1ccc(Cl)cc1
Title of publication	Site-Selective Rh-Catalyzed C-7 and C-6 Dual C-H Functionalization of Indolines: Synthesis of Functionalized Pyrrolocarbazoles.
Authors of publication	Banerjee, Sonbidya; Vivek Kumar, Sundaravel; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	13.267 ± 0.002 Å
b	11.839 ± 0.0019 Å
c	16.549 ± 0.003 Å
α	90°
β	110.301 ± 0.005°
γ	90°
Cell volume	2437.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0688
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037823.cif
246979	2020-01-18	cif/ Adding structures of 4037823 via cif-deposit CGI script.	4037823.cif