Crystallography Open Database

Information card for entry 4119711

4119710 << 4119711 >> 4119712

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Coordinates	4119711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H24 O
Calculated formula	C37 H24 O
SMILES	O1c2c(c3c4c(ccc5ccc6c(cccc6)c45)ccc3cc2)C=CC1(c1ccccc1)c1ccccc1
Title of publication	Helicity as a Steric Force: Stabilization and Helicity-Dependent Reversion of Coloredo-Quinonoid Intermediates of Helical Chromenes
Authors of publication	Jarugu Narasimha Moorthy; Susovan Mandal; Arindam Mukhopadhyay; Subhas Samanta
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6872 - 6884
a	9.519 Å
b	9.886 Å
c	25.98 Å
α	90°
β	90°
γ	90°
Cell volume	2444.84 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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