Crystallography Open Database

Information card for entry 1570453

Preview

Coordinates	1570453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 N O4
Calculated formula	C27 H37 N O4
SMILES	O(C(=O)c1ccc(N(=O)=O)cc1)CC[C@]1(CCC2=C(C1)CC[C@H]1[C@@]2(C)CCCC1(C)C)C
Title of publication	Harnessing the catalytic plasticity of the ent-kaurene synthase from Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane scaffolds
Authors of publication	Zhang, Fan; Wang, Su-Jing; Xiao, Wen; Yu, Ming-Zhu; Sha, Feng; Wu, Ruibo; Xiang, Zheng
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	306 - 314
a	6.10213 ± 0.00005 Å
b	7.30975 ± 0.00006 Å
c	29.70773 ± 0.00019 Å
α	92.3183 ± 0.0006°
β	93.944 ± 0.0006°
γ	114.298 ± 0.0008°
Cell volume	1201.43 ± 0.018 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1570453.cif
289314	2024-02-04	cif/ Updating files of 1570453 Original log message: Adding full bibliography for 1570453.cif.	1570453.cif
287908	2023-12-01	cif/ Adding structures of 1570453 via cif-deposit CGI script.	1570453.cif