Crystallography Open Database

Information card for entry 7127428

Preview

Coordinates	7127428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N2 O5 S
Calculated formula	C31 H26 N2 O5 S
SMILES	S(=O)(=O)(N1c2c3c(oc2C(N(OCc2ccccc2)C(=O)C1)c1ccccc1)cccc3)c1ccc(cc1)C
Title of publication	A [4+3] annulation of benzofuran-derived azadienes and α-bromohydroxamates for the synthesis of benzofuran-fused 1,4-diazepinones.
Authors of publication	Fang, Qing-Yun; Zhao, Li-Ming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	90
Pages of publication	14079 - 14082
a	9.9502 ± 0.0007 Å
b	11.9913 ± 0.0007 Å
c	14.0968 ± 0.001 Å
α	113.915 ± 0.006°
β	96.434 ± 0.006°
γ	93.254 ± 0.005°
Cell volume	1518.19 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0846
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
260658 (current)	2021-01-07	cif/ Updating files of 7127428 Original log message: Adding full bibliography for 7127428.cif.	7127428.cif
258498	2020-10-21	cif/ Adding structures of 7127428 via cif-deposit CGI script.	7127428.cif