Crystallography Open Database

Information card for entry 4106157

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Structure parameters

Formula	C23 H29 N O7
Calculated formula	C23 H29 N O7
SMILES	O1CCOC21CC[C@H]1[C@@]2(C)CC(=O)C2=C1CC[C@@]13O[C@H]4O[C@@H]([C@@H]1C2)[C@@H](O)[C@H](N4C=O)C3
Title of publication	Scalable Synthesis of Cortistatin A and Related Structures
Authors of publication	Jun Shi; Georg Manolikakes; Chien-Hung Yeh; Carlos A. Guerrero; Ryan A. Shenvi; Hiroki Shigehisa; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8014 - 8027
a	33.877 ± 0.002 Å
b	7.2517 ± 0.0005 Å
c	9.6664 ± 0.0006 Å
α	90°
β	92.05 ± 0.001°
γ	90°
Cell volume	2373.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106157.cif
178807	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106157.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106157.cif
52948	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106157 via cif-deposit CGI script.	4106157.cif