Crystallography Open Database

Information card for entry 7153019

Preview

Coordinates	7153019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 O8
Calculated formula	C27 H29 O8
Title of publication	Chemoselective alcoholysis/acetolysis of trans-ketals over cis-ketals and its application in the total synthesis of the cellular second messenger, d-myo-inositol-1,4,5-trisphosphate.
Authors of publication	Vidyasagar, Adiyala; Pathigoolla, Atchutarao; Sureshan, Kana M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	33
Pages of publication	5443 - 5453
a	10.298 ± 0.004 Å
b	11.735 ± 0.005 Å
c	22.178 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2680.1 ± 1.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.115
Weighted residual factors for significantly intense reflections	0.2318
Weighted residual factors for all reflections included in the refinement	0.2409
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
180316 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153019.cif
87728	2013-08-27	cif/ Adding structures of 7153017, 7153018, 7153019 via cif-deposit CGI script.	7153019.cif