Crystallography Open Database

Information card for entry 7240605

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Structure parameters

Chemical name	Sitosterol Gallic acid cocrystal
Formula	C123 H206 O9
Calculated formula	C123 H206 O9
SMILES	O=C(O)c1cc(O)c(O)c(O)c1.O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C.O[C@H]1CC[C@]2(C(C1)=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)CC)C)C)C.O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C.O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C
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	10.7439 ± 0.0005 Å
b	13.6989 ± 0.0006 Å
c	38.1228 ± 0.0019 Å
α	90°
β	93.002 ± 0.002°
γ	90°
Cell volume	5603.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1117
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2458
Weighted residual factors for all reflections included in the refinement	0.2775
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240605.cif
252628	2020-06-04	cif/ Adding structures of 7240604, 7240605, 7240606, 7240607, 7240608, 7240609 via cif-deposit CGI script.	7240605.cif