Crystallography Open Database

Information card for entry 1504596

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Structure parameters

Formula	C34 H35 N4 O4.5
Calculated formula	C34 H35 N4 O4.5
SMILES	O=C(Nc1ccccc1)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1.O
Title of publication	Chiral induction in phenanthroline-derived oligoamide foldamers: an acid- and base-controllable switch in helical molecular strands.
Authors of publication	Hu, Hai-Yu; Xiang, Jun-Feng; Yang, Yong; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1275 - 1278
a	13.6561 ± 0.0005 Å
b	16.409 ± 0.0006 Å
c	26.0092 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5828.2 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504596.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504596.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504596.cif
42209	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504596 via cif-deposit CGI script.	1504596.cif