Crystallography Open Database

Information card for entry 1547120

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Structure parameters

Formula	C27 H33 N O5
Calculated formula	C27 H33 N O5
SMILES	N1=CO[C@]2(Oc3c([C@H]([C@@]12C(=O)OC)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc3)C.N1=CO[C@@]2(Oc3c([C@@H]([C@]12C(=O)OC)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc3)C
Title of publication	Catalyst-Enabled Scaffold Diversity: Highly Chemo- and Stereoselective Synthesis of Tricyclic Ketals and Triarylmethanes.
Authors of publication	Liao, Jia-Yu; Ni, Qijian; Zhao, Yu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	15
Pages of publication	4074 - 4077
a	25.0398 ± 0.0015 Å
b	10.8136 ± 0.0005 Å
c	18.7266 ± 0.0012 Å
α	90°
β	104.572 ± 0.002°
γ	90°
Cell volume	4907.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547120.cif
200638	2017-09-12	cif/ Adding structures of 1547120 via cif-deposit CGI script.	1547120.cif