Crystallography Open Database

Information card for entry 1557328

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Structure parameters

Formula	C15 H16 N2 O4
Calculated formula	C15 H16 N2 O4
SMILES	O=C1N2[C@H](C(=O)Nc3c1cc(OC)c(O)c3)CC(=C\C)/C2
Title of publication	Total Synthesis of (+)-Oxo-tomaymycin
Authors of publication	Benedetti, Françoise; Perrin, Marc-Antoine; Bosc, Sebastien; Chouteau, Franck; Champion, Nicolas; Bigot, Antony
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	6.9821 ± 0.0002 Å
b	8.6527 ± 0.0003 Å
c	11.9259 ± 0.0003 Å
α	90°
β	105.761 ± 0.001°
γ	90°
Cell volume	693.4 ± 0.04 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 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	0.0372
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557328.cif
248246	2020-02-18	cif/ Adding structures of 1557328 via cif-deposit CGI script.	1557328.cif