Crystallography Open Database

Information card for entry 4032442

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Structure parameters

Formula	C17 H22 N2 O5
Calculated formula	C17 H22 N2 O5
SMILES	[C@@H]1(C[C@@H]2C(=C\OC)/[C@@H]3[C@]1(C[C@H](C#N)N3CC2)C(=O)OC)OC(=O)C.[C@H]1(C[C@H]2C(=C\OC)/[C@H]3[C@@]1(C[C@@H](C#N)N3CC2)C(=O)OC)OC(=O)C
Title of publication	General Approach toward Aspidospermatan-Type Alkaloids Using One-Pot Vilsmeier–Haack Cyclization and Azomethine Ylide Cycloaddition
Authors of publication	Hauduc, Clémence; Bélanger, Guillaume
Journal of publication	The Journal of Organic Chemistry
Year of publication	2017
a	25.349 ± 0.002 Å
b	8.7736 ± 0.0007 Å
c	15.5435 ± 0.0019 Å
α	90°
β	106.651 ± 0.004°
γ	90°
Cell volume	3311.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1692
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.3105
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032442.cif
195519	2017-04-19	cif/ Adding structures of 4032442 via cif-deposit CGI script.	4032442.cif