Crystallography Open Database

Information card for entry 7251610

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Coordinates	7251610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N3 O
Calculated formula	C27 H23 N3 O
Title of publication	Molecular iodine catalyzed C3-quaternization via oxidative dearomatization of indoles: direct access to 3,3-di(indolyl)indolin-2-ones
Authors of publication	Singh, Neetika; Kokatla, Hari Prasad; Naddi, Nagaraju; Inapanuri, Madhu
Journal of publication	RSC Advances
Year of publication	2026
Journal volume	16
Journal issue	9
Pages of publication	7967 - 7973
a	11.2233 ± 0.0018 Å
b	21.237 ± 0.003 Å
c	9.1008 ± 0.0012 Å
α	90°
β	101.53 ± 0.006°
γ	90°
Cell volume	2125.4 ± 0.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 K
Number of distinct elements	4
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	0.0714
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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