Crystallography Open Database

Information card for entry 4104461

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Structure parameters

Formula	C23 H25 N O3
Calculated formula	C23 H25 N O3
SMILES	N1(C(=O)[C@]2(C[C@@H]2c2ccccc2)CCCC)C(=O)OC[C@@H]1c1ccccc1
Title of publication	Chiral Crown Conformation of Rh2(S-PTTL)4: Enantioselective Cyclopropanation with α-Alkyl-α-diazoesters
Authors of publication	Andrew DeAngelis; Olga Dmitrenko; Glenn P. A. Yap; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7230 - 7231
a	11.961 ± 0.004 Å
b	5.5326 ± 0.0019 Å
c	15.785 ± 0.005 Å
α	90°
β	109.747 ± 0.005°
γ	90°
Cell volume	983.2 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.043
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104461.cif
178790	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104461.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104461.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104461.cif
29485	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104461 via cif-deposit CGI script.	4104461.cif