Crystallography Open Database

Information card for entry 4518773

Preview

Coordinates	4518773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.6 H23.8 N5 O6
Calculated formula	C18.6 H23.8 N5 O6
Title of publication	The <sup>1</sup>H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues.
Authors of publication	Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S.
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	19
Pages of publication	12769 - 12786
a	7.7392 ± 0.0004 Å
b	15.8949 ± 0.0016 Å
c	17.396 ± 0.002 Å
α	110.066 ± 0.011°
β	90.729 ± 0.007°
γ	90.19 ± 0.007°
Cell volume	2009.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.9 ± 0.4 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	0.786
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265733 (current)	2021-06-03	cif/ Adding structures of 4518773 via cif-deposit CGI script.	4518773.cif