Crystallography Open Database

Information card for entry 4036214

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Structure parameters

Formula	C23 H25 N O2
Calculated formula	C23 H25 N O2
SMILES	c12c3c(cc4c5ccc(O)cc5n(c14)C([C@H]1CC[C@@](O3)(C[C@@H]21)C)(C)C)C.c12c3c(cc4c5ccc(O)cc5n(c14)C([C@@H]1CC[C@](O3)(C[C@H]21)C)(C)C)C
Title of publication	Total syntheses of murrayamine E, I, and K.
Authors of publication	Schuster, Christian; Julich-Gruner, Konstanze K; Schnitzler, Heinrich; Hesse, Ronny; Jäger, Anne; Schmidt, Arndt W.; Knölker, Hans-Joachim
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5666 - 5673
a	10.845 ± 0.003 Å
b	11.246 ± 0.002 Å
c	15.472 ± 0.003 Å
α	90°
β	107.92 ± 0.02°
γ	90°
Cell volume	1795.5 ± 0.7 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036214.cif
234401	2019-11-23	cif/ Adding structures of 4036214 via cif-deposit CGI script.	4036214.cif