Crystallography Open Database

Information card for entry 4035397

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Structure parameters

Common name	ND1-064-B2
Chemical name	beta-10d
Formula	C28 H43 N O6 Si
Calculated formula	C28 H43 N O6 Si
SMILES	[C@@H]1([C@@]2([C@@H](CC[C@@H]([C@@H]2C[C@H]1c1ccc(cc1)OCOC)CO[Si](C)(C)C(C)(C)C)OC)C(=O)OC)C#N.[C@H]1([C@]2([C@H](CC[C@H]([C@H]2C[C@@H]1c1ccc(cc1)OCOC)CO[Si](C)(C)C(C)(C)C)OC)C(=O)OC)C#N
Title of publication	A Copper-Mediated Conjugate Addition Approach to Analogues of Aconitine-Type Diterpenoid Alkaloids.
Authors of publication	Doering, Nicolle A.; Kou, Kevin G. M.; Norseeda, Krissada; Lee, Jack C.; Marth, Christopher J.; Gallego, Gary M.; Sarpong, Richmond
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12911 - 12920
a	16.0538 ± 0.0005 Å
b	15.9623 ± 0.0005 Å
c	11.2628 ± 0.0003 Å
α	90°
β	93.733 ± 0.002°
γ	90°
Cell volume	2880.03 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4035397.cif
226854	2019-11-11	cif/ Adding structures of 4035397 via cif-deposit CGI script.	4035397.cif