Crystallography Open Database

Information card for entry 4125744

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Structure parameters

Formula	C19 H20 O4
Calculated formula	C19 H20 O4
SMILES	O=C1C=CC2=C3[C@](CC[C@H]2[C@H]1C)([C@H](OC(=O)C3)c1cocc1)C.O=C1C=CC2=C3[C@@](CC[C@@H]2[C@@H]1C)([C@@H](OC(=O)C3)c1cocc1)C
Title of publication	Assembly of the Limonoid Architecture by a Divergent Approach: Total Synthesis of (±)-Andirolide N via (±)-8α-Hydroxycarapin.
Authors of publication	Schuppe, Alexander W.; Newhouse, Timothy R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	631 - 634
a	16.3242 ± 0.0003 Å
b	6.3756 ± 0.0001 Å
c	28.92 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3009.9 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4125744.cif
193120	2017-03-04	cif/ Adding structures of 4125744 via cif-deposit CGI script.	4125744.cif