Crystallography Open Database

Information card for entry 7118766

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Structure parameters

Formula	C28 H47 N3 O6
Calculated formula	C28 H47 N3 O6
SMILES	O(N(=O)=O)[C@@]12/C(=N/N(=O)=O)C[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@]1(CC[C@H](OC)C2)C
Title of publication	Oxidation of cholesterol and O-protected derivatives by the environmental pollutant NO2˙.
Authors of publication	Zalewski, A. N.; Nathanael, J. G.; White, J. M.; Wille, U.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	21
Pages of publication	4060 - 4063
a	11.5615 ± 0.0003 Å
b	10.114 ± 0.0003 Å
c	12.3397 ± 0.0003 Å
α	90°
β	100.223 ± 0.003°
γ	90°
Cell volume	1420.01 ± 0.07 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118766.cif
177687	2016-03-05	cif/ Updating files of 7118766 Original log message: Adding full bibliography for 7118766.cif.	7118766.cif
176490	2016-02-17	cif/ Adding structures of 7118766 via cif-deposit CGI script.	7118766.cif