Crystallography Open Database

Information card for entry 7159356

Preview

Coordinates	7159356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O5
Calculated formula	C17 H18 N2 O5
SMILES	O1N2[C@]([C@@H]3C(=O)N(C(=O)[C@H]13)C)(CC[C@H]2C(=O)OC)c1ccccc1
Title of publication	Synthesis of sp<sup>3</sup>-rich heterocyclic frameworks by a divergent synthesis strategy.
Authors of publication	Mortensen, Kim T.; Wong, Denedy S. Y.; King, Thomas A.; Sore, Hannah F.; Spring, David R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	22
Pages of publication	4591 - 4595
a	6.4411 ± 0.0008 Å
b	30.63 ± 0.004 Å
c	8.013 ± 0.0009 Å
α	90°
β	101.461 ± 0.006°
γ	90°
Cell volume	1549.4 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1657
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
284962 (current)	2023-07-05	cif/ Updating files of 7159356 Original log message: Adding full bibliography for 7159356.cif.	7159356.cif
283847	2023-05-18	cif/ Adding structures of 7159356 via cif-deposit CGI script.	7159356.cif