Crystallography Open Database

Information card for entry 8105424

Preview

Coordinates	8105424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H50 O3
Calculated formula	C32 H50 O3
SMILES	O=C[C@]12[C@H]([C@H](C)[C@@H](C)CC1)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(C)CC[C@@H]1C(C)(C)[C@H](OC(=O)C)CC[C@@]31C
Title of publication	The crystal structure of 4a-formyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-1-2-6a,6b,9,9,12a-heptamethylpicen-10-yl acetate, C32H50O3
Authors of publication	Latolla, Nehemiah; Hosten, Eric C.; Hlangothi, Buyiswa G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1213 - 1215
a	8.042 ± 0.0005 Å
b	11.7999 ± 0.0006 Å
c	30.1609 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2862.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
276044 (current)	2022-06-15	cif/ Adding structures of 8105424 via cif-deposit CGI script.	8105424.cif