Crystallography Open Database

Information card for entry 4034970

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Structure parameters

Formula	C28 H34 O4
Calculated formula	C28 H34 O4
SMILES	O1C(=O)[C@@]2([C@H](c3c1cccc3)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)CCCC2
Title of publication	Organocatalytic Asymmetric Sequential 1,6-Addition/Acetalization of 1-Oxotetralin-2-carbaldehyde to ortho-Hydroxyphenyl-Substituted para-Quinone Methides for Synthesis of Spiro-3,4-dihydrocoumarins.
Authors of publication	Zhang, Zhi-Pei; Chen, Li; Li, Xin; Cheng, Jin-Pei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	5
Pages of publication	2714 - 2724
a	10.0685 ± 0.0001 Å
b	20.8846 ± 0.0001 Å
c	12.218 ± 0.0001 Å
α	90°
β	103.307 ± 0.001°
γ	90°
Cell volume	2500.18 ± 0.04 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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