Crystallography Open Database

Information card for entry 4027185

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Structure parameters

Formula	C22 H29 N O3
Calculated formula	C22 H29 N O3
SMILES	[C@]1([C@@H]2CC[C@]3([C@H]1C(=O)N(C3)Cc1ccccc1)O2)(CO)CCC=C(C)C.[C@@]1([C@H]2CC[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2)(CO)CCC=C(C)C
Title of publication	A Convergent and Stereocontrolled Cycloaddition Strategy toward Eudesmane Sesquiterpenoid: Total Synthesis of (\±)-6β,14-Epoxyeudesm-4(15)-en-1β-ol
Authors of publication	Cui-Cui Wang; Wei-Dong Z. Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4217 - 4225
a	10.0388 ± 0.0003 Å
b	18.6942 ± 0.0005 Å
c	10.7459 ± 0.0003 Å
α	90°
β	98.576 ± 0.001°
γ	90°
Cell volume	1994.11 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0596
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027185.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027185.cif
81253	2013-04-14	cif/ Adding structures of 4027185 via cif-deposit CGI script.	4027185.cif