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Acta Cryst. (2012). E68, o238  [ doi:10.1107/S1600536811054456 ]

3-Hydroxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

M. Rida, K. Mamari, E. M. Essassi and S. W. Ng

Online 23 December 2011


Key indicators

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Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O3 - H3O ... ?
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.741 Test value = -0.600 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.715 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.71 eA-3 PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -0.74 eA-3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT420_ALERT_2_C D-H Without Acceptor N5 - H5N ... ? PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 5 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.81 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3 Perc. PLAT793_ALERT_4_G The Model has Chirality at C11 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C12 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C29 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C30 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C47 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C48 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 16
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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