Crystallography Open Database

Information card for entry 4514632

Preview

Coordinates	4514632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H43.5 O4.75
Calculated formula	C24 H43.25 O4.75
SMILES	O[C@@H]1C[C@@H]2C[C@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1([C@@H](O)C2)C)[C@@H](C=C)C)C.O.OC
Title of publication	Alkene Synthesis by Photocatalytic Chemoenzymatically Compatible Dehydrodecarboxylation of Carboxylic Acids and Biomass
Authors of publication	Nguyen, Vu T.; Nguyen, Viet D.; Haug, Graham C.; Dang, Hang T.; Jin, Shengfei; Li, Zhiliang; Flores-Hansen, Carsten; Benavides, Brenda S.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9485
a	12.5451 ± 0.0002 Å
b	25.5594 ± 0.0004 Å
c	15.6511 ± 0.0003 Å
α	90°
β	110.747 ± 0.002°
γ	90°
Cell volume	4693.02 ± 0.15 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4514632.cif
219815	2019-10-28	cif/ Adding structures of 4514632 via cif-deposit CGI script.	4514632.cif