Crystallography Open Database

Information card for entry 4116457

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

Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	O1C(=O)C=C([C@H]1[C@H]1N(C(=O)CC1)Cc1ccccc1)C.O1C(=O)C=C([C@@H]1[C@@H]1N(C(=O)CC1)Cc1ccccc1)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	14.448 ± 0.001 Å
b	8.3839 ± 0.0008 Å
c	12.563 ± 0.001 Å
α	90°
β	112.41 ± 0.01°
γ	90°
Cell volume	1406.8 ± 0.2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.0868
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections	0.1216
Weighted residual factors for significantly intense reflections	0.1048
Goodness-of-fit parameter for all reflections	1.032
Goodness-of-fit parameter for significantly intense reflections	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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