Crystallography Open Database

Information card for entry 4037824

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Structure parameters

Formula	C32 H21 Br N4 O2 S
Calculated formula	C32 H21 Br N4 O2 S
SMILES	Brc1ccc(S(=O)(=O)Nc2c(c3cc4c(cc3)cccc4)c3n(c4ncccn4)c4c(c3cc2)cccc4)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	11.0736 ± 0.0009 Å
b	14.0744 ± 0.0011 Å
c	17.649 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2750.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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.	4037824.cif
287943	2023-12-01	cif/ Corrected the value of the '_space_group_crystal_system' data item in entries 1548414, 4037824, 7125639.	4037824.cif
246980	2020-01-18	cif/ Adding structures of 4037824 via cif-deposit CGI script.	4037824.cif