Crystallography Open Database

Information card for entry 7216099

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Structure parameters

Formula	C23 H27 N O3
Calculated formula	C23 H27 N O3
SMILES	c1(ccc(cc1)C(=O)[O-])[C@]1([C@]2(C)[C@H]3C[C@@H]2C[C@@H]13)O.c1(ccccc1)[C@H](C)[NH3+]
Title of publication	Making use of crystallization-induced asymmetric transformations in solid state organic photochemistry: application to the enantioselective Yang photocyclization of endo-bicyclo[2.1.1]hexyl aryl ketones
Authors of publication	Xia, Wujiong; Scheffer, John R.; Patrick, Brian O.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	119
Pages of publication	728
a	6.212 ± 0.001 Å
b	7.213 ± 0.002 Å
c	44.481 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1993.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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 all reflections	0.1165
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2437
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216099.cif
180491	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216099.cif
114343	2014-05-23	cif/ Adding structures of 7216098, 7216099, 7216100 via cif-deposit CGI script.	7216099.cif