Crystal structure of 2-pentyloxybenzamide
Bugenhagen, Bernhard; Al Jasem, Yosef; Thiemann, Thies; Acta Crystallographica Section E 70 (2014) 231–234; doi:10.1107/S1600536814020571

data_2239997
_publ_section_title
;
 Crystal structure of 2-pentyloxybenzamide
;
_journal_coeditor_code           SU2779
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              231
_journal_page_last               234
_journal_paper_doi               10.1107/S1600536814020571
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C12 H17 N O2'
_chemical_formula_sum            'C12 H17 N O2'
_chemical_formula_weight         207.27
_chemical_name_common            2-pentyloxybenzamide
_chemical_name_systematic
;
2-pentyloxybenzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1830(2)
_cell_length_b                   11.2706(2)
_cell_length_c                   14.5386(4)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.1010
_cell_measurement_theta_min      3.9189
_cell_volume                     1164.76(5)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9772
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6112
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.26
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2474
_exptl_crystal_size_mid          0.1910
_exptl_crystal_size_min          0.0988
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.2593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1900
_reflns_number_total             2268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2779sup1.cif
_cod_data_source_block           I
_cod_database_code               2239997
_cod_database_fobs_code          2239997