Crystallography Open Database

Information card for entry 4517360

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Structure parameters

Formula	C12 H13 N O
Calculated formula	C12 H13 N O
SMILES	O=C1N(C[C@H]2[C@@H]([C@@H]12)c1ccccc1)C
Title of publication	Highly Stereoselective Synthesis of Fused Cyclopropane-γ-Lactams via Biocatalytic Iron-Catalyzed Intramolecular Cyclopropanation
Authors of publication	Ren, Xinkun; Chandgude, Ajay L.; Fasan, Rudi
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2308 - 2313
a	5.6803 ± 0.0002 Å
b	9.2798 ± 0.0003 Å
c	9.3092 ± 0.0003 Å
α	90°
β	90.739 ± 0.003°
γ	90°
Cell volume	490.67 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0482
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517360.cif
257018	2020-10-04	cif/ Updating files of 4517359, 4517360 Original log message: Adding full bibliography for 4517359--4517360.cif.	4517360.cif
247347	2020-01-30	cif/ Adding structures of 4517360 via cif-deposit CGI script.	4517360.cif