Crystallography Open Database

Information card for entry 8104877

Preview

Coordinates	8104877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Br0.5 Cl0.5 N O2
Calculated formula	C17 H14 Br0.5 Cl0.5 N O2
Title of publication	Structure of the mixed crystal (S)-(6-(bromo/chloro)-2-methoxy-2,6-dihydroquinolin-3-yl)(phenyl)methanol, C17H14Br0.5Cl0.5NO2
Authors of publication	Geng, Yi-Ding; Gong, Yi-Xia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	43 - 44
a	11.7324 ± 0.0005 Å
b	7.4663 ± 0.0003 Å
c	17.2211 ± 0.0008 Å
α	90°
β	104.89 ± 0.001°
γ	90°
Cell volume	1457.87 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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