Crystallography Open Database

Information card for entry 1504674

Preview

Coordinates	1504674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 N3 O11 S
Calculated formula	C33 H35 N3 O11 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1C[C@H]([C@H]2[C@]3(C1)C[C@@H](C(=O)OC)N([C@@H]3c1c2cco1)C(=O)OC(C)(C)C)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Expedient synthesis of the tetracyclic core of ent-nakadomarin A.
Authors of publication	Deng, Haibing; Yang, Xiaobao; Tong, Zhaolong; Li, Zhong; Zhai, Hongbin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1791 - 1793
a	7.5429 ± 0.0017 Å
b	12.175 ± 0.003 Å
c	18.83 ± 0.004 Å
α	90°
β	98.485 ± 0.003°
γ	90°
Cell volume	1710.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	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.	1504674.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504674.cif
42277	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504674 via cif-deposit CGI script.	1504674.cif