Crystallography Open Database

Information card for entry 7158094

Preview

Coordinates	7158094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Br N3 O2 S
Calculated formula	C35 H28 Br N O2 S
SMILES	Brc1c2N(S(=O)(=O)c3ccc(C)cc3)CC(=C(c2ccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	Iron-catalyzed carboarylation of alkynes <i>via</i> activation of π-activated alcohols: rapid synthesis of substituted benzofused six-membered heterocycles.
Authors of publication	Chanda, Rupsa; Kar, Abhishek; Das, Aniruddha; Chakraborty, Baitan; Jana, Umasish
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5155 - 5160
a	31.598 ± 0.003 Å
b	11.6057 ± 0.0009 Å
c	21.0251 ± 0.0017 Å
α	90°
β	129.356 ± 0.002°
γ	90°
Cell volume	5961.7 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
267247 (current)	2021-07-05	cif/ Updating files of 7158094 Original log message: Adding full bibliography for 7158094.cif.	7158094.cif
265493	2021-05-26	cif/ Adding structures of 7158094 via cif-deposit CGI script.	7158094.cif