Crystallography Open Database

Information card for entry 1508353

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Structure parameters

Formula	C29 H30 N2 O9
Calculated formula	C29 H30 N2 O9
SMILES	O(CC[C@@](CCC(=O)OC)(O[C@H](Cc1ccccc1)c1ccccc1)C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	First enantioselective total synthesis of (+)-(R)-pinnatolide using an asymmetric domino allylation reaction.
Authors of publication	Tietze, Lutz F.; Wolfram, Thomas; Holstein, Julian J.; Dittrich, Birger
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4035 - 4037
a	6.8209 ± 0.0002 Å
b	27.0063 ± 0.0008 Å
c	7.7986 ± 0.0002 Å
α	90°
β	111.561 ± 0.001°
γ	90°
Cell volume	1336.04 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0377
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508353.cif
176729	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.	1508353.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508353.cif
66334	2012-09-09	cif/ Adding structures of 1508353 via cif-deposit CGI script.	1508353.cif