Crystallography Open Database

Information card for entry 2006663

2006662 << 2006663 >> 2006664

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Coordinates	2006663.cif
Original IUCr paper	HTML

Structure parameters

Formula	C24 H32 O7
Calculated formula	C24 H32 O7
SMILES	COC(=O)C1(C/C=C/C=C/[C@@H]2CCC(=O)[C@]2(CC/C=C(/CC1)C)C(=O)OC)C(=O)OC.COC(=O)C1(C/C=C/C=C/[C@H]2CCC(=O)[C@@]2(CC/C=C(/CC1)C)C(=O)OC)C(=O)OC
Title of publication	Diastereoselectivity in the Transannular Diels–Alder Reaction of a <i>trans</i>-<i>trans</i>-<i>trans</i> 14-Membered Macrocycle Leading to Steroids
Authors of publication	Drouin, Marc; Couturier, Michel; Pierre Deslongchamps
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1698 - 1701
a	23.756 ± 0.002 Å
b	6.9151 ± 0.0005 Å
c	28.381 ± 0.002 Å
α	90°
β	95.457 ± 0.006°
γ	90°
Cell volume	4641.2 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	A 1 2/a 1
Hall space group symbol	-A 2ya
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections	0.1764
Weighted residual factors for significantly intense reflections	0.1571
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.255
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CopperKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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