Crystallography Open Database

Information card for entry 7062551

Preview

Coordinates	7062551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N O5
Calculated formula	C10 H11 N O5
SMILES	c1(cc(C(=O)OC)[nH]c1)C(=O)CC(=O)OC
Title of publication	Synthesis of model southern rim structures of photosynthetic tetrapyrroles and phyllobilins
Authors of publication	Nguyen Tran, Anh Thu; Wu, Zhiyuan; Chung, Duy T. M.; Nalaoh, Phattananawee; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	29
Pages of publication	13626 - 13637
a	6.4414 ± 0.0014 Å
b	11.785 ± 0.003 Å
c	13.959 ± 0.003 Å
α	92.212 ± 0.007°
β	96.911 ± 0.008°
γ	94.926 ± 0.008°
Cell volume	1046.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.1156
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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