Crystallography Open Database

Information card for entry 7158161

Preview

Coordinates	7158161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H30 N4 O12
Calculated formula	C19 H30 N4 O12
SMILES	O=C(N(CC(NC(=O)OC(C)(C)C)(C)C)CC(=O)OC)CN1C=C(C(=O)NC1=O)C.O.O.O.O.O
Title of publication	Gem-dimethyl peptide nucleic acid (α/β/γ-<i>gdm</i>-PNA) monomers: synthesis and the role of <i>gdm</i>-substituents in preferential stabilisation of <i>Z</i>/<i>E</i>-rotamers.
Authors of publication	Kulkarni, Pradnya; Datta, Dhrubajyoti; Ramabhadran, Raghunath O.; Ganesh, Krishna
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	29
Pages of publication	6534 - 6545
a	8.694 ± 0.002 Å
b	18.217 ± 0.004 Å
c	34.494 ± 0.009 Å
α	89.931 ± 0.004°
β	89.94 ± 0.004°
γ	89.969 ± 0.005°
Cell volume	5463 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3769
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.3326
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
268909 (current)	2021-09-06	cif/ Updating files of 7158161 Original log message: Adding full bibliography for 7158161.cif.	7158161.cif
267272	2021-07-06	cif/ Adding structures of 7158161 via cif-deposit CGI script.	7158161.cif