Crystallography Open Database

Information card for entry 8104709

Preview

Coordinates	8104709.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	benzo[<i>d</i>][1,3]dioxol-5-yl 2-(6-methoxynaphthalen-2-yl)propanoate
Formula	C21 H18 O5
Calculated formula	C21 H18 O5
SMILES	O(C)c1ccc2c(c1)ccc(c2)[C@@H](C(=O)Oc1cc2OCOc2cc1)C
Title of publication	Crystal structure of benzo[d][1,3]dioxol-5-yl-2-(6-methoxynaphthalen-2-yl)propanoate, C21H18O5
Authors of publication	Sun, Wei; Wang, Yan; Zhou, Xiao-ping; Zhang, Mu-xin; Yang, Jin-zhu; Liang, Di
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	779 - 780
a	9.1511 ± 0.0004 Å
b	5.6679 ± 0.0003 Å
c	16.7731 ± 0.0009 Å
α	90°
β	93.435 ± 0.002°
γ	90°
Cell volume	868.42 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273586 (current)	2022-03-10	cif/ Adding structures of 8104709 via cif-deposit CGI script.	8104709.cif