Crystallography Open Database

Information card for entry 7062420

Preview

Coordinates	7062420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 N O4 S
Calculated formula	C31 H27 N O4 S
Title of publication	Ring expansion/opening reactions of epoxy ene-amides: access to azabicyclononene, tetrahydropyridine and tetrazole scaffolds
Authors of publication	Suraj,; Swamy, K. C. Kumara
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	19
Pages of publication	9061 - 9065
a	7.7998 ± 0.0005 Å
b	16.6494 ± 0.001 Å
c	21.171 ± 0.0014 Å
α	76.121 ± 0.005°
β	83.698 ± 0.005°
γ	89.177 ± 0.005°
Cell volume	2652.7 ± 0.3 Å³
Cell temperature	111.88 K
Ambient diffraction temperature	111.88 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	0.2074
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2297
Weighted residual factors for all reflections included in the refinement	0.3113
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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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