Crystallography Open Database

Information card for entry 1513874

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Structure parameters

Formula	C56 H83 O7 P
Calculated formula	C56 H83 O7 P
SMILES	P1(=O)(Oc2c3C4(CCc3ccc2c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(O1)c(ccc2CC4)c1c(cc(cc1C(C)C)C(C)C)C(C)C)O.OC(C)C.OC(C)C.OC(C)C
Title of publication	Highly enantioselective S–H bond insertion cooperatively catalyzed by dirhodium complexes and chiral spiro phosphoric acids
Authors of publication	Xu, Bin; Zhu, Shou-Fei; Zhang, Zhi-Chao; Yu, Zhi-Xiang; Ma, Yi; Zhou, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1442
a	11.779 ± 0.0013 Å
b	17.451 ± 0.002 Å
c	13.849 ± 0.0016 Å
α	90°
β	110.544 ± 0.004°
γ	90°
Cell volume	2665.7 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513874.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513874.cif
107095	2014-03-17	cif/ Adding structures of 1513871, 1513872, 1513873, 1513874, 1513875 via cif-deposit CGI script.	1513874.cif