Crystallography Open Database

Information card for entry 1505916

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Structure parameters

Formula	C25 H24 Br N O3
Calculated formula	C25 H24 Br N O3
SMILES	Brc1cc2C(=O)N(c3cc4C[C@@H]5C(OC(C=C5c4cc3C)(C)C)(C)C)C(=O)c2cc1
Title of publication	Indole diterpenoid synthetic studies. Construction of the heptacyclic core of (-)-nodulisporic acid D.
Authors of publication	Smith, 3rd, Amos B; Davulcu, Akin H.; Kürti, Laszló
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1669 - 1672
a	6.1276 ± 0.0003 Å
b	12.1417 ± 0.0006 Å
c	15.6434 ± 0.0008 Å
α	109.99 ± 0.002°
β	95.395 ± 0.002°
γ	95.643 ± 0.002°
Cell volume	1078.26 ± 0.09 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505916.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505916.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505916.cif
47850	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505916 via cif-deposit CGI script.	1505916.cif