Crystallography Open Database

Information card for entry 4027797

Preview

Coordinates	4027797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O5
Calculated formula	C29 H44 O5
SMILES	[C@H]12CC[C@@H]3[C@@](CC[C@@H](C3)OC(=O)C)(C)[C@H]2CC[C@@]2([C@@H]3[C@H](C[C@@H]12)O[C@]1([C@H]3C)C(=O)C[C@H](CO1)C)C
Title of publication	Photoinduced Isomerization of 23-Oxosapogenins: Conformational Analysis and Spectroscopic Characterization of 22-Isosapogenins
Authors of publication	Izabella Jastrzębska; Marcin Górecki; Jadwiga Frelek; Rosa Santillan; Leszek Siergiejczyk; Jacek W. Morzycki
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11257 - 11269
a	10.658 ± 0.0003 Å
b	7.345 ± 0.0003 Å
c	16.586 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1298.4 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027797.cif
81883	2013-04-17	cif/ Adding structures of 4027797 via cif-deposit CGI script.	4027797.cif