Crystallography Open Database

Information card for entry 7122640

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Structure parameters

Formula	C18 H14 Cl N O3
Calculated formula	C18 H14 Cl N O3
Title of publication	Oxidative NHCs catalysis: direct activation of β sp3 carbons of saturated acid chlorides
Authors of publication	Zhu, Shi-Ya; Zhang, Hua; Ma, Qing-Wei; Liu, Dou; Hui, Xin-Ping
Journal of publication	Chemical Communications
Year of publication	2018
a	9.892 ± 0.0007 Å
b	6.7802 ± 0.0004 Å
c	11.6465 ± 0.0008 Å
α	90°
β	90.292 ± 0.008°
γ	90°
Cell volume	781.12 ± 0.09 Å³
Cell temperature	295.26 ± 0.1 K
Ambient diffraction temperature	295.26 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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