Crystallography Open Database

Information card for entry 8104760

Preview

Coordinates	8104760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O
Calculated formula	C14 H13 N O
SMILES	O=C1C(=C)CCc2n(c3c(c12)cccc3)C
Title of publication	Crystal structure of 9-methyl-3-methylene-1,2,3,9-tetrahydro-4H-carbazol-4-one, C14H13NO
Authors of publication	Ke, Yu-Jing; Liang, Peng-Jie; Wang, Peng-Cheng; Xian, Shao-Hua; Li, Guo-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	541 - 542
a	9.277 ± 0.0007 Å
b	8.4582 ± 0.0006 Å
c	13.443 ± 0.0012 Å
α	90°
β	98.199 ± 0.008°
γ	90°
Cell volume	1044.05 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
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	0.0633
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273720 (current)	2022-03-16	cif/ Adding structures of 8104760 via cif-deposit CGI script.	8104760.cif