Crystallography Open Database

Information card for entry 4028964

Preview

Coordinates	4028964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Br O2
Calculated formula	C22 H29 Br O2
SMILES	Brc1c2c(c3OC(Oc3c1C(C)C)(C)C)[C@@]1(C(=C2)C(CCC1)(C)C)C
Title of publication	Efficient Asymmetric Synthesis ofabeo-Abietane-Type Diterpenoids by Using the Intramolecular Heck Reaction
Authors of publication	Node, Manabu; Ozeki, Minoru; Planas, Loïc; Nakano, Masashi; Takita, Hirofumi; Mori, Daisuke; Tamatani, Shinji; Kajimoto, Tetsuya
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Journal issue	1
Pages of publication	190 - 196
a	10.7 ± 0.011 Å
b	12.304 ± 0.012 Å
c	8.209 ± 0.005 Å
α	100.87 ± 0.06°
β	101.46 ± 0.06°
γ	71.47 ± 0.08°
Cell volume	995.1 ± 1.6 Å³
Cell temperature	133.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	2.708
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	4025126
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210086 (current)	2018-08-23	cif/4/02/ Updating bibliography in entries 4025126, 4028964. Marking entry 4028964 as a duplicate of entry 4025126.	4028964.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028964.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4028964.cif
99160	2014-01-30	cif/ Adding structures of 4028964 via cif-deposit CGI script.	4028964.cif