Crystal structure of the co-crystal butylparaben–isonicotinamide (1/1)
Bhardwaj, Rajni M.; Yang, Huaiyu; Florence, Alastair J.; Acta Crystallographica Section E 72 (2016) 53–55; doi:10.1107/S2056989015023518

data_2241433
_publ_section_title
;
 Crystal structure of the co-crystal butylparaben--isonicotinamide (1/1)
;
_journal_coeditor_code           CV5494
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1107/S2056989015023518
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C11 H14 O3, C6 H6 N2 O'
_chemical_formula_moiety         'C11 H14 O3, C6 H6 N2 O'
_chemical_formula_sum            'C17 H20 N2 O4'
_chemical_formula_weight         316.35
_chemical_name_common            'Butylparaben isonicotinamide'
_chemical_name_systematic
;
Butyl 4-hydroxybenzoate--isonicotinamide (1/1)
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.834(7)
_cell_angle_beta                 91.431(7)
_cell_angle_gamma                91.645(7)
_cell_formula_units_Z            2
_cell_length_a                   5.6257(6)
_cell_length_b                   9.8661(11)
_cell_length_c                   14.3979(15)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.49
_cell_volume                     798.47(15)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
enCIFER (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10444
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.214
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0482P)^2^+0.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2344
_reflns_number_total             3225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5494sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241433.cif.

 Adding full bibliography for 2241433.cif.
;
_cod_database_code               2241433
_cod_database_fobs_code          2241433
_shelx_hkl_checksum              18478
_shelx_res_checksum              22446