Crystallography Open Database

Information card for entry 4030770

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Structure parameters

Formula	C27 H22 Br N O6
Calculated formula	C27 H22 Br N O6
SMILES	Brc1cccc2c1N(C(=O)OCC=C)[C@H]1Oc3ccc(OCc4ccccc4)cc3[C@@]21C(=O)OC
Title of publication	Enantiocontrolled synthesis of a tetracyclic aminal corresponding to the core subunit of diazonamide a.
Authors of publication	Peris, Gorka; Vedejs, Edwin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	3050 - 3057
a	8.5221 ± 0.0006 Å
b	8.5221 ± 0.0006 Å
c	57.101 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	3591.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030770.cif
178486	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030770.cif
134830	2015-04-04	cif/ Updating files of 4030770 Original log message: Adding full bibliography for 4030770.cif.	4030770.cif
133228	2015-03-06	cif/ Adding structures of 4030770 via cif-deposit CGI script.	4030770.cif