Crystallography Open Database

Information card for entry 8105559

Preview

Coordinates	8105559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O3
Calculated formula	C17 H17 N3 O3
SMILES	O=C(OC)c1c(c([nH]c1c1ccncc1)c1ccncc1)C.O
Title of publication	Crystal structure of methyl 4-methyl-2,5-di(pyridin-4-yl)-1H-pyrrole-3-carboxylate monohydrate C17H15N3O2⋅H2O
Authors of publication	Wang, Chuan-Qi; Wang, Xiao-Xia; Liu, Xiao-Hu; Yang, Bin-Yi; Zhong, Qi-Di; Zhuang, Peng-Yu; Tan, Hong-Bo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	113 - 114
a	5.7965 ± 0.0014 Å
b	11.625 ± 0.003 Å
c	12.315 ± 0.003 Å
α	76.216 ± 0.018°
β	76.674 ± 0.018°
γ	79.158 ± 0.018°
Cell volume	776.4 ± 0.3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.0808
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
276387 (current)	2022-06-29	cif/ Adding structures of 8105559 via cif-deposit CGI script.	8105559.cif