Crystallography Open Database

Information card for entry 4132345

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Structure parameters

Formula	C42.5 H54 B N3 O2
Calculated formula	C42.5 H54 B N3 O2
SMILES	C1CC(C)CCN1C(=O)CN(C(=O)C)CC[N+](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
Title of publication	Cooperative Intramolecular Hydrogen Bonding Strongly Enforces cis-Peptoid Folding
Authors of publication	Wijaya, Andrew W.; Nguyen, Andy I.; Roe, Leah T.; Butterfoss, Glenn L.; Spencer, Ryan K.; Li, Nan K.; Zuckermann, Ronald N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	23.4964 ± 0.0002 Å
b	19.2489 ± 0.0002 Å
c	16.7212 ± 0.0001 Å
α	90°
β	93.761 ± 0.001°
γ	90°
Cell volume	7546.37 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132345.cif
242329	2019-11-26	cif/ Adding structures of 4132345 via cif-deposit CGI script.	4132345.cif