[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3209-o3210
[ doi:10.1107/S1600536812043668 ]

N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}-4-methoxyphenyl)benzenesulfonamide

M. Kumar, L. Mallesha, M. A. Sridhar, K. Kapoor, V. K. Gupta and R. Kant


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.946 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H6B .. H16H .. 1.92 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H27D .. H16G .. 2.05 Ang. PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 23
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 20.27 Cell volume su given = 18.00 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 8017 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8477 Completeness (_total/calc) 94.57% PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.0 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference O15A -- C12A .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O15A -- C16A .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O15B -- C16B .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26B -- C27B .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28B PLAT245_ALERT_2_C U(iso) H8B Smaller than U(eq) N8B by ... 0.013 AngSq PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C1B -C6B 1.36 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0075 Ang PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 437
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 5 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00400 Deg. 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. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 31 O15C -C12A -O15A 1.555 1.555 1.555 20.60 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C22 H23 Br N4 O3 S2 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 35 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 34 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 19 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: ... All the authors have equal contributions to this work MK -- Synthesis LM -- Crystallization KK, VG and RK -- Data collection and processing MAS -- Guide and Corresponding author

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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