Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-<i>N</i>-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate
Salorinne, K.; Lahtinen, T.; Acta Crystallographica Section E 71 (2015) 505–508; doi:10.1107/S2056989015007367

data_2240657
_publ_section_title
;
 Crystal structure of
 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-<i>N</i>-(11-hydroxyundecyl)isoxazole-3-carboxamide
 hemihydrate
;
_journal_coeditor_code           LH5758
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              505
_journal_page_last               508
_journal_paper_doi               10.1107/S2056989015007367
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C29 H42 N4 O5, H2 O1'
_chemical_formula_moiety         '2(C29 H42 N4 O5), 0.5(H4 O2)'
_chemical_formula_sum            'C58 H86 N8 O11'
_chemical_formula_weight         1071.34
_chemical_name_systematic
'5-{3-[2,6-Dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-<i>N</i>-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate'
_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 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                113.889(4)
_cell_angle_beta                 94.515(4)
_cell_angle_gamma                90.976(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7137(3)
_cell_length_b                   14.0263(5)
_cell_length_c                   16.6757(8)
_cell_measurement_reflns_used    5261
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.3120
_cell_measurement_theta_min      2.5000
_cell_volume                     1429.28(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type
'Agilent SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13976
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Agilent, 2013), based on
expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       needle
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.4187
_exptl_crystal_size_mid          0.1501
_exptl_crystal_size_min          0.0875
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.3588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                5463
_reflns_number_total             7670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5758sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1429.29(12)
_cod_database_code               2240657
_shelx_hkl_checksum              98056
_shelx_res_checksum              28556
_shelxl_version_number           .2013
_cod_database_fobs_code 2240657