CIF选填项-化合物名称

DJ_Tokyo

                              

CIF选填项-化合物名称

CIF[1]文件中记录结构名称的条目有两个，分别是“_chemical_name_common”（俗名）和“_chemical_name_systematic”（系统命名）（参阅推文“CIF核心词典-CHEMICAL”），释义如下：

_chemical_name_common		(char)
Trivial  name by which the compound is commonly known.			该化合物的俗名。
Example:  ‘1-bromoestradiol’.	[chemical]		示例：‘1-bromoestradiol’。	[chemical]

_chemical_name_systematic	(char)
IUPAC  or Chemical Abstracts full name of  the compound.		化合物的IUPAC或化学文摘全名。
Example:  ‘1-bromoestra-1,3,5(10)-triene-3,17\b-diol’.		示例：‘1-bromoestra-1,3,5(10)-triene-3,17\b-diol’.
[chemical]		[chemical]

例如如图1所示化合物（CCDC[2] 2431098）（由ChemBioDraw[3]绘制），系统名称为“2-hydroxybenzoic acid”（2-羟基苯甲酸），俗名为“Salicylic Acid”（水杨酸），那么在CIF中本着信息完善的原则，可以将“_chemical_name_common”和“_chemical_name_systematic”两个条目信息补全，如图2所示——带有空格的字符串需用单引号括起来，或者用使用分号（至少占用3行），如图3所示。

▲图1 案例结构

▲图2 CIF中填写俗名和系统名称（单引号形式）

▲图3 CIF中填写俗名和系统名称（分号形式）

如果使用Olex2[4]作为图形用户界面（GUI, Graphical User Interface），则可以在Work>>Report>>Crystal下的Systematic Name处填写系统名称（Olex2会在CIF中以单引号形式将其添加到“_chemical_name_systematic”），如图4所示。

▲图4 Work>>Report>>Crystal>>Systematic Name

视频讲解请参阅：

CIF选填项-化合物名称：https://www.bilibili.com/video/BV1jBZYYuEsy

参考文献

[1]    (a) Hall, S. R.;Allen, F. H. Brown, I. D. The Crystallographic Information File (CIF): A NewStandard Archive File for Crystallography. ActaCryst. 1991, A47, 655–685. DOI:10.1107/S010876739101067X. (b) Hall, S. R. The STAR File: A New Formatfor Electronic Data Transfer and Archiving. J.Chem. Inf. Comput. Sci. 1991, 31, 326–333. DOI:10.1021/ci00002a020. (c) Hall, S. R.; Spadaccini, N. The STAR File:Detailed Specifications. J. Chem. Inf.Comput. Sci. 1994, 34, 505–508. DOI:10.1021/ci00019a005.

[2]    (a) Allen, F. H.The Cambridge Structural Database: A Quarter of a Million Crystal Structuresand Rising. Acta Cryst. 2002, B58, 380–388. DOI:10.1107/S0108768102003890. (b) Groom, C. R.; Bruno, I. J.; Lightfoot, M.P.; Ward, S. C. The Cambridge Structural Database. Acta Cryst. 2016, B72, 171–179. DOI:10.1107/S2052520616003954. (c) Mitchell, J.; Robertson, J. H.; Raithby,P. R. Cambridge Crystallographic Data Centre (CCDC). Comprehensive Coordination Chemistry III 2021, 413–437. DOI: 10.1016/B978-0-12-409547-2.14829-2.

[3]    (a) Klein, F. M.CS ChemDraw Pro,1 Version 3.1 for Windows. J.Chem. Inf. Comput. Sci. 1995, 35, 166–167. DOI: 10.1021/ci00023a026. (b)Cousins, K. R. ChemDraw 6.0 Ultra CambridgeSoft Corporation, 100 Cambridge ParkDrive, Cambridge, MA 02140. http://www.camsoft.com. Commercial Price:  $1395.Academic Price:  $699. J. Am. Chem. Soc. 2000, 122, 10257–10258. DOI: 10.1021/ja0047572.(c) Buntrock, R. E. ChemOffice Ultra 7.0. J.Chem. Inf. Comput. Sci. 2002, 42, 1505–1506. DOI: 10.1021/ci025575p. (d) Li, Z.; Wan, H.; Shi, Y.;Ouyang, P. Personal Experience with Four Kinds of Chemical Structure DrawingSoftware: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. J. Chem.Inf. Comput. Sci. 2004, 44, 1886–1890. DOI: 10.1021/ci049794h.(e) Mendelsohn, L. D. ChemDraw8 Ultra, Windows and Macintosh Versions. J.Chem. Inf. Comput. Sci. 2004, 44, 2225–2226. DOI: 10.1021/ci040123t. (f) Cousins, K. R. ChemDrawUltra 9.0. CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. See Web site for pricing options. J. Am. Chem. Soc. 2005, 127, 4115–4116. DOI:10.1021/ja0410237. (g) Zielesny, A. Chemistry Software PackageChemOffice Ultra 2005. J. Chem. Inf.Model. 2005, 45, 1474–1477. DOI:10.1021/ci050273j. (h) Mills, N. ChemDraw Ultra 10.0 CambridgeSoft, 100CambridgePark Drive, Cambridge, MA 02140. www.cambridgesoft.com. CommercialPrice:  $1910 for download, $2150 for CD-ROM; Academic Price:  $710 fordownload, $800 for CD-ROM. J. Am. Chem.Soc. 2006, 128, 13649–13650. DOI: 10.1021/ja0697875. (i) Kerwin, S. M.ChemBioOffice Ultra 2010 Suite. J. Am. Chem.Soc. 2010, 132, 2466–2467. DOI: 10.1021/ja1005306. (j) Milne, G. W. A. SoftwareReview of ChemBioDraw 12.0. J. Chem. Inf.Model. 2010, 50, 2053. DOI:10.1021/ci100385n. (k) Narayanaswamy, V. K.; Rissdörfer, M.; Odhav, B.Review on CambridgeSoft ChemBioDraw Ultra 13.0v. Int. J. Theor. Appl. Sci. 2013,5, 43–49.

[4]    Dolomanov, O. V.;Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. OLEX2: A Complete Structure Solution,Refinement and Analysis Program. J. Appl. Cryst. 2009, 42, 339–341. DOI: 10.1107/S0021889808042726.

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