Crystallography Open Database

Information card for entry 7240604

Preview

Coordinates	7240604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H210 O6
Calculated formula	C123 H210 O6
SMILES	OCc1ccccc1.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O[C@@H]1CC2[C@](CC1)([C@@H]1[C@@H](CC=2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CC[C@H](C(C)C)CC)C)C)C.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O
Title of publication	Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions
Authors of publication	Prohens, Rafel; Barbas, Rafael; Bofill, Lidia; de Sande, Dafne; Font-Bardia, Merce
Journal of publication	CrystEngComm
Year of publication	2020
a	7.597 ± 0.003 Å
b	9.73 ± 0.004 Å
c	37.763 ± 0.014 Å
α	84.846 ± 0.009°
β	86.089 ± 0.008°
γ	88.219 ± 0.009°
Cell volume	2772.8 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
252628 (current)	2020-06-04	cif/ Adding structures of 7240604, 7240605, 7240606, 7240607, 7240608, 7240609 via cif-deposit CGI script.	7240604.cif