Crystallography Open Database

Information card for entry 4128095

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Structure parameters

Formula	C28 H39 N O3
Calculated formula	C28 H39 N O3
SMILES	O[C@@]1([C@@]2(CC[C@]34OC([C@H](O3)CC[C@@]4([C@H]2CC[C@@H]1Cc1c[nH]c2c1cccc2)C)(C)C)C)C.O[C@]1([C@]2(CC[C@@]34OC([C@@H](O3)CC[C@]4([C@@H]2CC[C@H]1Cc1c[nH]c2c1cccc2)C)(C)C)C)C
Title of publication	Total Synthesis of Paspaline A and Emindole PB Enabled by Computational Augmentation of a Transform-Guided Retrosynthetic Strategy.
Authors of publication	Kim, Daria E.; Zweig, Joshua E.; Newhouse, Timothy R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	4
Pages of publication	1479 - 1483
a	12.1326 ± 0.0011 Å
b	13.0622 ± 0.001 Å
c	15.0649 ± 0.0011 Å
α	90°
β	98.628 ± 0.007°
γ	90°
Cell volume	2360.4 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4128095.cif
221226	2019-11-03	cif/ Adding structures of 4128095 via cif-deposit CGI script.	4128095.cif