Crystallography Open Database

Information card for entry 4026850

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Structure parameters

Formula	C15 H19 N O5
Calculated formula	C15 H19 N O5
SMILES	O(c1nccc2[C@](OC(=O)c12)([C@@H]1OC(OC1)(C)C)CC)C
Title of publication	Total Synthesis of Camptothecin and SN-38
Authors of publication	Shanbao Yu; Qing-Qing Huang; Yu Luo; Wei Lu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	713 - 717
a	7.0653 ± 0.0003 Å
b	8.3781 ± 0.0003 Å
c	12.8601 ± 0.0005 Å
α	90°
β	105.228 ± 0.001°
γ	90°
Cell volume	734.51 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0258
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026850.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026850.cif
80904	2013-04-11	cif/ Adding structures of 4026850 via cif-deposit CGI script.	4026850.cif