Crystallography Open Database

Information card for entry 1551339

Preview

Coordinates	1551339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C508 H592 N64 O163 P32
Calculated formula	C454 H427 N64 O163 P32
SMILES	O(C(C)(C)C)C(=O)NCc1c2nc(cc(c2ccc1)OCP(=O)(OCC)[O-])C(=O)Nc1c2nc(cc(c2ccc1)OCP(=O)(OCC)OCC)C(=O)NCc1c2nc(C(=O)Nc3c4nc(cc(c4ccc3)OCP(=O)(OC)OCC)C(=O)NCc3c4nc(cc(c4ccc3)OCP(=O)(OCC)OCC)C(=O)Nc3c4nc(cc(c4ccc3)OCP(=O)(OCC)[O-])C(=O)NCc3c4nc(cc(c4ccc3)OCP(=O)([O-])OCC)C(=O)Nc3c4nc(C(=O)NCc5c6nc(cc(OCP(=O)(OCC)OCC)c6ccc5)C(=O)Nc5c6nc(cc(c6ccc5)OCP(=O)(OC)[O-])C(=O)NCc5c6nc(cc(OCP(=O)(OCC)OC)c6ccc5)C(=O)Nc5c6nc(cc(c6ccc5)OCP(=O)(O)[O-])C(=O)NCc5c6nc(cc(c6ccc5)OCP(=O)(O)[O-])C(=O)Nc5c6nc(C(=O)NCc7c8nc(cc(c8ccc7)OCP(=O)(OC)OC)C(=O)Nc7c8nc(cc(c8ccc7)OCP(=O)(OC)OC)C(=O)NCc7c8nc(cc(OCP(=O)(O)[O-])c8ccc7)C(=O)Nc7c8nc(C(=O)NCc9c%10nc(cc(c%10ccc9)OCP(=O)(O)[O-])C(=O)Nc9c%10nc(C(=O)NCc%11c%12nc(cc(c%12ccc%11)OCP(=O)(O)[O-])C(=O)Nc%11c%12nc(C(=O)NCc%13c%14nc(cc(OCP(=O)(OC)OCC)c%14ccc%13)C(=O)Nc%13c%14nc(C(=O)NCc%15c%16nc(cc(OCP(=O)(OCC)OC)c%16ccc%15)C(=O)Nc%15c%16nc(C(=O)NCc%17c%18nc(cc(OCP(=O)(OCC)OCC)c%18ccc%17)C(=O)Nc%17c%18nc(C(=O)NCc%19c%20nc(C(=O)Nc%21c%22nc(C(=O)NCc%23c%24nc(C(=O)Nc%25c%26nc(cc(c%26ccc%25)OCP(=O)(OCC)OCC)C(=O)OCc%25ccccc%25)cc(c%24ccc%23)OCP(=O)(OCC)OCC)cc(c%22ccc%21)OCP(=O)(OC)OCC)cc(c%20ccc%19)OCP(=O)(OCC)OCC)cc(OCP(=O)(OCC)OCC)c%18ccc%17)cc(c%16ccc%15)OCP(=O)(OCC)OCC)cc(OCP(=O)(O)[O-])c%14ccc%13)cc(OCP(=O)([O-])OCC)c%12ccc%11)cc(OCP(=O)([O-])OCC)c%10ccc9)cc(c8ccc7)OCP(=O)(OCC)OCC)cc(c6ccc5)OCP(=O)(O)[O-])cc(c4ccc3)OCP(=O)(OC)[O-])cc(OCP(=O)(OCC)OC)c2ccc1
Title of publication	Single helically folded aromatic oligoamides that mimic the charge surface of double-stranded B-DNA
Authors of publication	Krzysztof Ziach; Celine Chollet; Vincent Parissi; Panchami Prabhakaran; Mathieu Marchivie; Valentina Corvaglia; Partha Pratim Bose; Katta Laxmi-Reddy; Frederic Godde; Jean-Marie Schmitter; Stephane Chaignepain; Philippe Pourquier; Ivan Huc
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	511 - 518
a	26.415 ± 0.017 Å
b	28.192 ± 0.014 Å
c	42.64 ± 0.02 Å
α	85.65 ± 0.011°
β	75.41 ± 0.02°
γ	75.48 ± 0.05°
Cell volume	29745 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2616
Residual factor for significantly intense reflections	0.2081
Weighted residual factors for significantly intense reflections	0.4845
Weighted residual factors for all reflections included in the refinement	0.5207
Goodness-of-fit parameter for all reflections included in the refinement	1.691
Diffraction radiation wavelength	0.81 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215836 (current)	2019-06-11	cif/ Adding structures of 1551339 via cif-deposit CGI script.	1551339.cif