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jinshanli

至尊木虫 (知名作家)

[求助] 单晶有不少错误解析困难,请求帮助,谢谢!

测出来的单晶有不少错误,说是单晶无序,请各位单晶解析高手帮忙解析一下,谢谢啦!
主要想确定结构中标红的两个基团相对构型,是顺式还是反式的,非常感谢!
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  • 附件 1 : olex2_gk-3-002.rar
  • 2020-01-07 20:44:39, 2.36 M
  • 附件 2 : 化合物结构.docx
  • 2020-01-07 20:47:03, 26.26 K

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jinshanli: 金币+100, ★★★很有帮助, 谢谢! 2020-01-08 20:10:27
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
            Crystal habit description.
            The following tests will not be performed.
            CRYSR_01
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
            Diffractometer make and type. Replaces _diffrn_measurement_type.
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value ....     Please Do !  
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ......     Please Do !  
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ......     Please Do !  
PLAT699_ALERT_1_A Missing _exptl_crystal_description Value .......     Please Do !  
Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by ..       2.02 Check
PLAT052_ALERT_1_C Info on Absorption Correction Method   Not Given     Please Do !  
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...     Please Check

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  • 附件 1 : gk-3-002.cif
  • 2020-01-07 21:32:16, 915.22 K
准备架人
3楼2020-01-07 21:32:18
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羊倌

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感谢参与,应助指数 +1
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
            Crystal habit description.
            The following tests will not be performed.
            CRYSR_01
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
            Diffractometer make and type. Replaces _diffrn_measurement_type.
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value ....     Please Do !  
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ......     Please Do !  
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ......     Please Do !  
PLAT699_ALERT_1_A Missing _exptl_crystal_description Value .......     Please Do !  
Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by ..       2.02 Check
PLAT052_ALERT_1_C Info on Absorption Correction Method   Not Given     Please Do !  
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...     Please Check
准备架人
2楼2020-01-07 21:31:19
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感谢参与,应助指数 +1
jinshanli: 金币+200, ★★★★★最佳答案, 谢谢啦! 2020-01-08 20:10:12
链接: https://pan.baidu.com/s/1Zb4qaDgj1s04-5GCbGqxLw 提取码: yw9j
无序与否并不影响两个目标基团位置的判断
以大多数人的努力程度,还轮不到去拼天赋的地步
4楼2020-01-07 21:35:17
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