Crystallography Open Database

Information card for entry 4116181

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Structure parameters

Formula	C16 H15 N O2
Calculated formula	C16 H15 N O2
Title of publication	Absolute Asymmetric Phthalide Synthesis via the Solid-State Photoreaction of N,N-Disubstituted 2-Benzoylbenzamides Involving a Radical Pair Intermediate
Authors of publication	Masami Sakamoto; Norio Sekine; Hiroko Miyoshi; Takashi Mino; Tsutomu Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10210 - 10211
a	10.42 ± 0.002 Å
b	17.208 ± 0.004 Å
c	7.519 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1348.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.035
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116181.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116181.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116181.cif
70760	2013-01-04	cif/ Adding structures of 4116181 via cif-deposit CGI script.	4116181.cif