Crystallography Open Database

Information card for entry 7135177

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Coordinates	7135177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O2 S
Calculated formula	C23 H21 N O2 S
Title of publication	Vinyl benzotriazole to indole: an iodine-mediated denitrogenative transannulation approach for the synthesis of indoles.
Authors of publication	Thakur, Deepika; Meena, Shivam A.; Sharma, Manvi; Nandy, Abhijit; Arora, Kirti; Banerjee, Shibdas; Verma, Akhilesh K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
a	6.4453 ± 0.0003 Å
b	14.9945 ± 0.0005 Å
c	20.1091 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1943.42 ± 0.14 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
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	0.0593
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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