Crystallography Open Database

Information card for entry 8105551

Preview

Coordinates	8105551.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2<i>E</i>,4<i>Z</i>)-dimethyl 4-((phenylamino)methylene)pent-2-enedioate
Formula	C14 H15 N O4
Calculated formula	C14 H15 N O4
SMILES	O(C(=O)C(/C=C/C(=O)OC)=C\Nc1ccccc1)C
Title of publication	Crystal structure of (2E,4Z)-dimethyl 4-((phenylamino)methylene)pent-2-enedioate, C14H15N1O4
Authors of publication	Chen, Xiao-Ming; Zhang, Xing-Yu; He, Fu-Lin; Pan, Jun; Jia, Guo-Kai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	87 - 89
a	8.2018 ± 0.0004 Å
b	11.5512 ± 0.0005 Å
c	14.4121 ± 0.0007 Å
α	79.242 ± 0.002°
β	78.647 ± 0.003°
γ	85.496 ± 0.003°
Cell volume	1313.93 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.082
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8105551.cif
276319	2022-06-28	cif/ Adding structures of 8105551 via cif-deposit CGI script.	8105551.cif