Crystallography Open Database

Information card for entry 7132766

Preview

Coordinates	7132766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H73 Cl3 N4 O16 S2
Calculated formula	C71 H73 Cl3 N4 O16 S2
Title of publication	Quantifying macrocyclization-induced strain utilizing <i>N</i>-phenylimides as conformational reporters.
Authors of publication	Emenike, Bright U.; Shinn, David W.; Spinelle, Ronald A.; Yoo, Barney; Rosario, Ambar M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	30
Pages of publication	4040 - 4043
a	10.084 ± 0.0006 Å
b	15.1221 ± 0.0008 Å
c	22.373 ± 0.0013 Å
α	100.593 ± 0.002°
β	94.039 ± 0.002°
γ	95.97 ± 0.002°
Cell volume	3321.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291535 (current)	2024-05-05	cif/ Updating files of 7132765, 7132766, 7132767 Original log message: Adding full bibliography for 7132765--7132767.cif.	7132766.cif
289939	2024-02-24	cif/ Adding structures of 7132765, 7132766, 7132767 via cif-deposit CGI script.	7132766.cif