Crystal structure and Hirshfeld surface analysis of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-<i>N</i>-(pyridin-2-ylmethyl)benzamide
Artheswari, G.; Maheshwaran, V.; Gautham, N.; Acta Crystallographica Section E 75 (2019) 1515–1518; doi:10.1107/S2056989019012866

data_2243096
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-<i>N</i>-(pyridin-2-ylmethyl)benzamide
;
_journal_coeditor_code           SU5514
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1515
_journal_page_last               1518
_journal_paper_doi               10.1107/S2056989019012866
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C18 H18 F2 N2 O3'
_chemical_formula_moiety         'C18 H18 F2 N2 O3'
_chemical_formula_sum            'C18 H18 F2 N2 O3'
_chemical_formula_weight         348.34
_chemical_name_systematic
;
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-<i>N</i>-(pyridin-2-ylmethyl)\
benzamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4775(12)
_cell_length_b                   28.026(3)
_cell_length_c                   9.1085(9)
_cell_measurement_reflns_used    8521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.356
_cell_measurement_theta_min      1.453
_cell_volume                     3440.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2013/1</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33263
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0901P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                5868
_reflns_number_total             8521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5514sup1.cif
_cod_data_source_block           I
_cod_database_code               2243096
_cod_database_fobs_code          2243096
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              5140
_shelx_res_checksum              53616