Crystallography Open Database

Information card for entry 4119171

4119170 << 4119171 >> 4119172

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Structure parameters

Formula	C17 H25 N O5
Calculated formula	C17 H25 N O5
SMILES	[C@H]12CC(=O)[C@@H]3C[C@H]1[C@](CN3C(=O)OC(C)(C)C)(CC)C(=O)OC2
Title of publication	Access to the Akuammiline Family of Alkaloids: Total Synthesis of (+)-Scholarisine A
Authors of publication	Gregory L. Adams; Patrick J. Carroll; Amos B. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	519 - 528
a	6.2434 ± 0.0009 Å
b	11.4384 ± 0.0019 Å
c	23.962 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1711.2 ± 0.5 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119171.cif
178962	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119171.cif
103241	2014-02-27	cif/ Adding structures of 4119171 via cif-deposit CGI script.	4119171.cif