Crystallography Open Database

Information card for entry 4025442

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Structure parameters

Formula	C25 H39 N O5 S Si
Calculated formula	C25 H43 N O5 S Si
SMILES	S(=O)(=O)(N1[C@H]([C@@H](C(=O)OC(C)(C)C)CC1)CCCO[Si](C(C)(C)C)(C)C)c1ccc(cc1)C
Title of publication	Asymmetric Synthesis of 2-Alkyl-Substituted 2,5-Dihydropyrroles from Optically Active Aza-Baylis-Hillman Adducts. Formal Synthesis of (-)-Trachelanthamidine.
Authors of publication	Shingo Ishikawa; Fumiaki Noguchi; Akio Kamimura
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	3578 - 3586
a	11.8985 ± 0.001 Å
b	10.8903 ± 0.0008 Å
c	11.9769 ± 0.0008 Å
α	90°
β	110.144 ± 0.002°
γ	90°
Cell volume	1457.01 ± 0.19 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	3.478
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4025442.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025442.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025442.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025442.cif
11233	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025442 via cif-deposit CGI script.	4025442.cif