Raltegravir monohydrate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1743–o1744; doi:10.1107/S1600536813029747

data_2238923
_publ_section_title
;
 Raltegravir monohydrate
;
_journal_coeditor_code           SJ5363
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1743
_journal_page_last               o1744
_journal_paper_doi               10.1107/S1600536813029747
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H21 F N6 O5, H2 O'
_chemical_formula_moiety         'C20 H21 F N6 O5, H2 O'
_chemical_formula_sum            'C20 H23 F N6 O6'
_chemical_formula_weight         462.44
_chemical_name_common
;
Raltegravir monohydrate
;
_chemical_name_systematic
'<i>N</i>-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                110.481(7)
_cell_angle_beta                 108.093(7)
_cell_angle_gamma                92.329(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3860(6)
_cell_length_b                   11.8610(9)
_cell_length_c                   12.1102(9)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8784
_cell_measurement_theta_min      3.0431
_cell_volume                     1057.43(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12734
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.953
_diffrn_reflns_theta_min         3.049
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       irregular
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+0.6433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                5042
_reflns_number_total             7007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5363.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.44(15)
_cod_database_code               2238923
_shelx_hkl_checksum              31717
_shelx_res_checksum              66418