Crystallography Open Database

Information card for entry 2241368

Preview

Structure parameters

Chemical name	(<i>tert</i>-Butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
Formula	C17 H18 Cl N O5
Calculated formula	C17 H18 Cl N O5
SMILES	c1(=O)c(c(c2c(cccc2)o1)Cl)C(C(=O)NC(C)(C)C)OC(=O)C
Title of publication	Crystal structure of (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
Authors of publication	Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoja, Kenji
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1002
a	29.831 ± 0.002 Å
b	29.831 ± 0.002 Å
c	9.7983 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	7551.2 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241368.cif 2241368.hkl
170602	2015-11-29	cif/ hkl/ Adding structures of 2241368 via cif-deposit CGI script.	2241368.cif 2241368.hkl