Crystallography Open Database

Information card for entry 1513063

Preview

Coordinates	1513063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 N O
Calculated formula	C37 H37 N O
SMILES	c12c(c3c(c(c(O)cc3)[C@H](N[C@@H](c3ccccc3)C)c3c4ccccc4ccc3)cc1)CC[C@@]1([C@H]2CCC1)C
Title of publication	Conformation, optical properties, and absolute configuration of 2',3'-Isopropylideneadenosines: theoretical vs. experimental study
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Molecular Structure
Year of publication	2011
Journal volume	1004
Pages of publication	303
a	9.8714 ± 0.0007 Å
b	15.9402 ± 0.0011 Å
c	18.5446 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2918 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513063.cif
91877	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513063.cif
91400	2013-12-13	cif/ Adding structures of 1513063 via cif-deposit CGI script.	1513063.cif