Crystallography Open Database

Information card for entry 7059275

Preview

Structure parameters

Formula	C18 H15 Br N2 O2 S
Calculated formula	C18 H15 Br N2 O2 S
Title of publication	Synthesis of tetrahydrothiopyrano[2,3-b]indoles via [3+3] annulation of nitroallylic acetates with indoline-2-thiones
Authors of publication	Basu, Pallabita; Hazra, Chiranjit; Baiju, Thekke V.; Namboothiri, Irishi N. N.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	4
Pages of publication	1389 - 1399
a	29.6557 ± 0.0007 Å
b	29.6557 ± 0.0007 Å
c	9.9045 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	7543.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7059275.cif
257727	2020-10-06	cif/ Updating files of 7059275 Original log message: Adding full bibliography for 7059275.cif.	7059275.cif
247557	2020-02-04	cif/ Adding structures of 7059275 via cif-deposit CGI script.	7059275.cif