Crystallography Open Database

Information card for entry 4120553

4120552 << 4120553 >> 4120554

Preview

Coordinates	4120553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O4
Calculated formula	C9 H13 N3 O4
SMILES	O=C1NC(=O)C(=CN1[C@@H]1OC[C@H](O)[C@H]1N)C
Title of publication	Synthesis and Nonenzymatic Template-Directed Polymerization of 2'-Amino-2'-deoxythreose Nucleotides.
Authors of publication	Blain, J. Craig; Ricardo, Alonso; Szostak, Jack W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	5
Pages of publication	2033 - 2039
a	11.345 ± 0.0011 Å
b	5.1744 ± 0.0005 Å
c	17.219 ± 0.0017 Å
α	90°
β	91.318 ± 0.002°
γ	90°
Cell volume	1010.55 ± 0.17 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178982 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/05.	4120553.cif
106576	2014-03-15	cif/ Adding structures of 4120553 via cif-deposit CGI script.	4120553.cif