Crystallography Open Database

Information card for entry 4027856

Preview

Coordinates	4027856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H44 O10
Calculated formula	C33 H44 O10
SMILES	O=C(OC)C1=C([C@H]2[C@H]([C@H]3[C@@H]1[C@]1(OC(=O)C(=C)[C@@]21O)O[C@@H](C3)C1(OCCO1)CC/C=C/C)CCCCC/C=C/C)C(=O)OC.O=C(OC)C1=C([C@@H]2[C@@H]([C@@H]3[C@H]1[C@@]1(OC(=O)C(=C)[C@]21O)O[C@H](C3)C1(OCCO1)CC/C=C/C)CCCCC/C=C/C)C(=O)OC
Title of publication	Toward the Synthesis of Phomoidride D
Authors of publication	Graham K. Murphy; Tatsuya Shirahata; Naoto Hama; Aaron Bedermann; Ping Dong; Travis C. McMahon; Barry M. Twenter; David A. Spiegel; Ivar M. McDonald; Nobuaki Taniguchi; Munenori Inoue; John L. Wood
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	477 - 489
a	7.7285 ± 0.0015 Å
b	15.223 ± 0.003 Å
c	27.208 ± 0.005 Å
α	95.5 ± 0.03°
β	94.23 ± 0.03°
γ	100.07 ± 0.03°
Cell volume	3123.8 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1648
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178457 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027856.cif
93897	2014-01-20	cif/ Adding structures of 4027856 via cif-deposit CGI script.	4027856.cif