Crystallography Open Database

Information card for entry 4022303

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Structure parameters

Formula	C22 H29 N O5 S
Calculated formula	C22 H29 N O5 S
SMILES	S([C@@]12[C@]([C@H]3N(CCc4cc(OC)c(OC)cc34)C2=O)(CCCC1)C(=O)OC)CC.S([C@]12[C@@]([C@@H]3N(CCc4cc(OC)c(OC)cc34)C2=O)(CCCC1)C(=O)OC)CC
Title of publication	A Short Diastereoselective Synthesis of the Putative Alkaloid Jamtine, Using a Tandem Pummerer/Mannich Cyclization Sequence
Authors of publication	Albert Padwa; M. Diana Danca; Kenneth I. Hardcastle; Michael S. McClure
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	929 - 941
a	9.1913 ± 0.0002 Å
b	9.2342 ± 0.0001 Å
c	14.238 ± 0.0002 Å
α	102.785 ± 0.001°
β	93.027 ± 0.001°
γ	115.271 ± 0.001°
Cell volume	1050.73 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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