Crystallography Open Database

Information card for entry 4119174

4119173 << 4119174 >> 4119175

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Structure parameters

Formula	C25 H22 N2 O3
Calculated formula	C25 H22 N2 O3
SMILES	c12c3ccccc3[nH]c1ccc1c2COC(=O)[C@@]1(CNC(=O)c1ccccc1)CC
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	11.6957 ± 0.0008 Å
b	11.6957 ± 0.0008 Å
c	25.449 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3014.8 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4119174.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.	4119174.cif
103244	2014-02-27	cif/ Adding structures of 4119174 via cif-deposit CGI script.	4119174.cif