Crystallography Open Database

Information card for entry 1547069

Preview

Coordinates	1547069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H35 Cl3 N2 O8
Calculated formula	C38 H35 Cl3 N2 O8
SMILES	O/C(=C\1C(=C(C(=C1C(=O)N[C@@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)OC)C(=O)OC)N[C@@H](C)c1cccc2ccccc12.C(Cl)(Cl)Cl
Title of publication	Methods for the Synthesis of Functionalized Pentacarboxycyclopentadienes.
Authors of publication	Gheewala, Chirag D.; Radtke, M. Alex; Hui, Jessica; Hon, Alec B.; Lambert, Tristan H.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4227 - 4230
a	6.3428 ± 0.0017 Å
b	21.435 ± 0.006 Å
c	25.73 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3498.2 ± 1.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
200583 (current)	2017-09-12	cif/ Adding structures of 1547069 via cif-deposit CGI script.	1547069.cif