Crystallography Open Database

Information card for entry 4034971

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Structure parameters

Formula	C33 H36 O4
Calculated formula	C33 H36 O4
SMILES	O=C1Oc2c([C@@H]([C@]31C(=O)c1cc(ccc1CC3)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)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	11.1371 ± 0.0001 Å
b	17.0065 ± 0.0002 Å
c	30.3267 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5743.97 ± 0.1 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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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