Crystallography Open Database

Information card for entry 4106410

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Structure parameters

Formula	C30 H32 I N3 O5
Calculated formula	C30 H32 I N3 O5
Title of publication	Peptoid Atropisomers
Authors of publication	Bishwajit Paul; Glenn L. Butterfoss; Mikki G. Boswell; P. Douglas Renfrew; Fanny G. Yeung; Neel H. Shah; Christian Wolf; Richard Bonneau; Kent Kirshenbaum
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10910 - 10919
a	8.1287 ± 0.0003 Å
b	20.4002 ± 0.0008 Å
c	17.2759 ± 0.0007 Å
α	90°
β	92.13 ± 0.001°
γ	90°
Cell volume	2862.83 ± 0.19 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	0.0241
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106410.cif
178810	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/64.	4106410.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106410.cif
53210	2012-04-18	cif/ Adding structures of 4106410 via cif-deposit CGI script.	4106410.cif