Crystallography Open Database

Information card for entry 4037194

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Coordinates	4037194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HA-364-1
Chemical name	2-Benzyl 6-methyl (1R,4S,6S)-6-((2-isobutoxy-6-isobutylphenyl)carbamoyl)- 5-(4-methoxyphenethyl)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
Formula	C41 H50 N2 O7
Calculated formula	C41 H50 N2 O7
SMILES	O(Cc1ccccc1)C(=O)N1C[C@@H]2[C@H]([C@@]([C@H]1C=C2)(C(=O)OC)C(=O)Nc1c(CC(C)C)cccc1OCC(C)C)CCc1ccc(OC)cc1.O(Cc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@]([C@@H]1C=C2)(C(=O)OC)C(=O)Nc1c(CC(C)C)cccc1OCC(C)C)CCc1ccc(OC)cc1
Title of publication	Diels-Alder Reactions of α-Amido Acrylates with N-Cbz-1,2-dihydropyridine and Cyclopentadiene.
Authors of publication	Abas, Hossay; Frampton, Christopher S.; Spivey, Alan C.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	20
Pages of publication	9947 - 9956
a	11.2573 ± 0.0005 Å
b	11.5352 ± 0.0005 Å
c	15.1073 ± 0.0006 Å
α	76.412 ± 0.004°
β	87.183 ± 0.004°
γ	80.002 ± 0.004°
Cell volume	1877.82 ± 0.14 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2231
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235783 (current)	2019-11-24	cif/ Adding structures of 4037194 via cif-deposit CGI script.	4037194.cif