Crystallography Open Database

Information card for entry 4128096

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Structure parameters

Formula	C18 H28 O3
Calculated formula	C18 H28 O3
SMILES	O1[C@@]23OC([C@@H]1CC[C@]2([C@@H]1CCCC(=O)[C@]1(CC3)C)C)(C)C.O1[C@]23OC([C@H]1CC[C@@]2([C@H]1CCCC(=O)[C@@]1(CC3)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	7.0924 ± 0.0004 Å
b	10.832 ± 0.0005 Å
c	11.3981 ± 0.0006 Å
α	68.891 ± 0.004°
β	74.979 ± 0.004°
γ	85.849 ± 0.004°
Cell volume	788.77 ± 0.08 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4128096.cif
221227	2019-11-03	cif/ Adding structures of 4128096 via cif-deposit CGI script.	4128096.cif