Crystallography Open Database

Information card for entry 4134056

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Structure parameters

Formula	C32 H24 Br F2 N O2
Calculated formula	C32 H24 Br F2 N O2
SMILES	BrC1=C(Nc2c(cc(cc2c2ccccc2F)c2c(cccc2)F)C(C)(C)C)C(=O)c2ccccc2C1=O
Title of publication	Catalytic Atroposelective Synthesis of N-Aryl Quinoid Compounds.
Authors of publication	Vaidya, Sagar Dilip; Toenjes, Sean T.; Yamamoto, Nobuyuki; Maddox, Sean M.; Gustafson, Jeffrey L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.9865 ± 0.0004 Å
b	13.2091 ± 0.0006 Å
c	11.2053 ± 0.0005 Å
α	90°
β	103.279 ± 0.0019°
γ	90°
Cell volume	1294.55 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0173
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134056.cif
247290	2020-01-29	cif/ Adding structures of 4134056 via cif-deposit CGI script.	4134056.cif