Crystallography Open Database

Information card for entry 1506123

Preview

Coordinates	1506123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N3 O9
Calculated formula	C34 H46 N3 O9
SMILES	O=C1N2c3c(OC)cccc3[C@@]3(O)CCN([C@@H](CC1)[C@@]23c1c(O)c(OC)c2N(CCc2c1)C)C(=O)OC(C)(C)C.CCO[C@H](C)O.O=C1N2c3c(OC)cccc3[C@]3(O)CCN([C@H](CC1)[C@]23c1c(O)c(OC)c2N(CCc2c1)C)C(=O)OC(C)(C)C.CCO[C@@H](C)O
Title of publication	Studies of new indole alkaloid coupling methods for the synthesis of haplophytine.
Authors of publication	Rege, Pankaj D.; Tian, Yuan; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	3117 - 3120
a	31.189 ± 0.005 Å
b	16.501 ± 0.003 Å
c	14.102 ± 0.002 Å
α	90°
β	113.036 ± 0.004°
γ	90°
Cell volume	6678.9 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	0.851
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.	1506123.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1506123.cif
48014	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506123 via cif-deposit CGI script.	1506123.cif