Crystallography Open Database

Information card for entry 4123796

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Structure parameters

Formula	C26 H33 N O8
Calculated formula	C26 H33 N O8
SMILES	O=C1N([C@@]2([C@H]1CO[C@H](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C)C#CC)C(=O)OC(C)(C)C.O=C1N([C@]2([C@@H]1CO[C@@H](OCc1ccccc1)[C@@H]2OC(=O)OC(C)(C)C)C#CC)C(=O)OC(C)(C)C
Title of publication	Total Synthesis of Gelsemoxonine through a Spirocyclopropane Isoxazolidine Ring Contraction.
Authors of publication	Diethelm, Stefan; Carreira, Erick M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	6084 - 6096
a	16.116 ± 0.003 Å
b	26.333 ± 0.005 Å
c	12.366 ± 0.003 Å
α	90°
β	100.46 ± 0.03°
γ	90°
Cell volume	5160.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1106
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.481
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123796.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123796.cif
137996	2015-06-04	cif/ Adding structures of 4123796 via cif-deposit CGI script.	4123796.cif