Crystallography Open Database

Information card for entry 4029891

Preview

Coordinates	4029891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 O6 Si
Calculated formula	C36 H36 O6 Si
SMILES	[Si](O[C@H]1[C@@H](O)C=C([C@@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)(C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Neplanocin A and Its 3'-Epimer via an Intramolecular Baylis-Hillman Reaction.
Authors of publication	Tan, Yun Xuan; Santhanakrishnan, Sridhar; Yang, Hai Yan; Chai, Christina L. L.; Tam, Eric Kwok Wai
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	8059 - 8066
a	9.5648 ± 0.0019 Å
b	16.747 ± 0.003 Å
c	19.911 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3189.4 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1056
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2477
Weighted residual factors for all reflections included in the refinement	0.2606
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
178477 (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 4/02/98.	4029891.cif
124749	2014-10-06	cif/ Updating files of 4029891 Original log message: Adding full bibliography for 4029891.cif.	4029891.cif
122498	2014-08-26	cif/ Adding structures of 4029891 via cif-deposit CGI script.	4029891.cif