Crystallography Open Database

Information card for entry 7111480

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Structure parameters

Formula	C27 H20 N6 O14
Calculated formula	C27 H20 N6 O14
SMILES	O1N(c2ccccc2[C@@]2(C[C@H](N([C@H]12)C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)OC)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C
Title of publication	Biomimetic synthesis of the pyrrolobenzoxazine core of paeciloxazine
Authors of publication	Schwaebisch, Dirk; Tchabanenko, Kirill; Adlington, Robert M.; Cowley, Andrew M.; Baldwin, Jack E.
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	22
Pages of publication	2552 - 2553
a	12.4739 ± 0.0002 Å
b	8.0449 ± 0.0002 Å
c	14.3256 ± 0.0003 Å
α	90°
β	102.951 ± 0.0011°
γ	90°
Cell volume	1401.02 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0415
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for all reflections	0.0419
Weighted residual factors for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.035
Goodness-of-fit parameter for all reflections included in the refinement	1.1631
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111480.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111480.cif
96533	2014-01-29	cif/ Adding structures of 7111480 via cif-deposit CGI script.	7111480.cif