Crystallography Open Database

Information card for entry 1570591

Preview

Coordinates	1570591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 N3 O4
Calculated formula	C31 H33 N3 O4
SMILES	O=C(Nc1ccc2ccc3cccc4ccc1c2c34)[C@H]1N(CCC1)C(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C
Title of publication	Deducing the conformational space for an octa-proline helix.
Authors of publication	Waly, Sara M. A.; Benniston, Andrew C.; Harriman, Anthony
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	5
Pages of publication	1657 - 1671
a	10.3503 ± 0.0002 Å
b	8.7745 ± 0.0002 Å
c	14.9164 ± 0.0003 Å
α	90°
β	104.498 ± 0.002°
γ	90°
Cell volume	1311.55 ± 0.05 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
289401 (current)	2024-02-04	cif/ Updating files of 1570591 Original log message: Adding full bibliography for 1570591.cif.	1570591.cif
288487	2023-12-22	cif/ Adding structures of 1570591 via cif-deposit CGI script.	1570591.cif