Crystallography Open Database

Information card for entry 4116458

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

Structure parameters

Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	O1C(=O)C(=C([C@@H]1[C@@H]1N(CCC1)C(=O)OCc1ccccc1)C)C.O1C(=O)C(=C([C@H]1[C@H]1N(CCC1)C(=O)OCc1ccccc1)C)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	6.154 ± 0.004 Å
b	11.495 ± 0.015 Å
c	12.322 ± 0.01 Å
α	96.24 ± 0.09°
β	102.65 ± 0.06°
γ	97.01 ± 0.08°
Cell volume	835.9 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.3303
Residual factor for significantly intense reflections	0.1338
Weighted residual factors for all reflections	0.2479
Weighted residual factors for significantly intense reflections	0.202
Goodness-of-fit parameter for all reflections	1.768
Goodness-of-fit parameter for significantly intense reflections	2.827
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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