Crystallography Open Database

Information card for entry 7159744

Preview

Coordinates	7159744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 Br N3 O2
Calculated formula	C23 H16 Br N3 O2
SMILES	Brc1cc2C3(Oc4c(c5n(C3)c3ccccc3n5)cccc4)C(=O)N(c2cc1)C
Title of publication	Synthesis of benzimidazole-fused 1,4-benzoxazepines and benzosultams spiro-connected to a 2-oxindole core <i>via</i> a tandem epoxide-opening/S<sub>N</sub>Ar approach.
Authors of publication	Gogoi, Abhijit; Mukhopadhyay, Subhamoy; Chouhan, Raju; Das, Sajal Kumar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	2
Pages of publication	353 - 363
a	8.8245 ± 0.0007 Å
b	12.584 ± 0.001 Å
c	17.05 ± 0.0014 Å
α	78.499 ± 0.002°
β	83.899 ± 0.002°
γ	89.971 ± 0.002°
Cell volume	1844.4 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
289629 (current)	2024-02-04	cif/ Updating files of 7159744, 7159745 Original log message: Adding full bibliography for 7159744--7159745.cif.	7159744.cif
288669	2024-01-04	cif/ Adding structures of 7159744, 7159745 via cif-deposit CGI script.	7159744.cif