Crystallography Open Database

Information card for entry 4116456

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O4
Calculated formula	C17 H19 N O4
SMILES	O1C(=O)C=C([C@@H]1[C@@H]1N(CCC1)C(=O)OCc1ccccc1)C.O1C(=O)C=C([C@H]1[C@H]1N(CCC1)C(=O)OCc1ccccc1)C
Title of publication	Applications of Vinylogous Mannich Reactions. Concise Enantiospecific Total Syntheses of (+)-Croomine
Authors of publication	Stephen F. Martin; Kenneth J. Barr; Dudley W. Smith; Scott K. Bur
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	6990 - 6997
a	18.009 ± 0.003 Å
b	5.917 ± 0.001 Å
c	29.989 ± 0.006 Å
α	90°
β	99.23 ± 0.01°
γ	90°
Cell volume	3154.2 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for all reflections	0.1351
Weighted residual factors for significantly intense reflections	0.1009
Goodness-of-fit parameter for all reflections	1.002
Goodness-of-fit parameter for significantly intense reflections	1.234
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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