Crystallography Open Database

Information card for entry 1504933

Preview

Coordinates	1504933.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C21H27N3O5=epi-(1).MeOH
Formula	C21 H27 N3 O5
Calculated formula	C21 H27 N3 O5
SMILES	N1(C(=N[C@](C1=O)(Cc1ccc(O)cc1)[C@H](OC)c1ccc(OC)cc1)N)C.OC.N1(C(=N[C@@](C1=O)(Cc1ccc(O)cc1)[C@@H](OC)c1ccc(OC)cc1)N)C.OC
Title of publication	Total synthesis of (+/-)-calcaridine A and (+/-)-epi-calcaridine A.
Authors of publication	Koswatta, Panduka B.; Sivappa, Rasapalli; Dias, H. V. Rasika; Lovely, Carl J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	5055 - 5058
a	12.3916 ± 0.0006 Å
b	8.4464 ± 0.0004 Å
c	19.6714 ± 0.001 Å
α	90°
β	101.228 ± 0.001°
γ	90°
Cell volume	2019.49 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1504933.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504933.cif
42476	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504933 via cif-deposit CGI script.	1504933.cif