Crystallography Open Database

Information card for entry 8105665

Preview

Coordinates	8105665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O
Calculated formula	C15 H19 N O
SMILES	O=C1NC2=C[C@]([C@H](CC2=C1C)C(=C)C)(C)C=C.O=C1NC2=C[C@@]([C@@H](CC2=C1C)C(=C)C)(C)C=C
Title of publication	Crystal structure of rac-3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-1,4,5,6-tetrahydro-2H-indol-2-one, C15H19NO
Authors of publication	Bai, Yunli; Wang, Yanhong; Li, Xingyi; Xun, Miao-Miao; Yuan, Changchun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	419 - 420
a	6.9535 ± 0.0005 Å
b	7.4037 ± 0.0006 Å
c	14.5179 ± 0.0009 Å
α	97.879 ± 0.004°
β	93.543 ± 0.005°
γ	116.785 ± 0.005°
Cell volume	654.43 ± 0.09 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276736 (current)	2022-07-08	cif/ Adding structures of 8105665 via cif-deposit CGI script.	8105665.cif