Crystallography Open Database

Information card for entry 4032437

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Structure parameters

Formula	C32 H41 N9 O6
Calculated formula	C32 H41 N9 O6
SMILES	n1c(NC(=O)c2nc(n(c2C)C)CNC(=O)c2nc(n(c2C)C)CNC(=O)OC(C)(C)C)ccc2ccc3cccnc3c12.O.OC
Title of publication	Bio-inspired Herringbone Foldamers: Strategy for Changing the Structure of Helices.
Authors of publication	Adam, Abdulselam; Haberhauer, Gebhard; Wölper, Christoph
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4203 - 4215
a	14.5573 ± 0.0009 Å
b	9.7534 ± 0.0006 Å
c	22.1777 ± 0.0015 Å
α	90°
β	90.462 ± 0.002°
γ	90°
Cell volume	3148.8 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0706
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032437.cif
196143	2017-05-05	cif/ Updating files of 4032437, 4032438, 4032439, 4032440 Original log message: Adding full bibliography for 4032437--4032440.cif.	4032437.cif
195425	2017-04-14	cif/ Adding structures of 4032437, 4032438, 4032439, 4032440 via cif-deposit CGI script.	4032437.cif