(4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161696–; doi:10.1107/S2414314616016965

data_1544438
_publ_section_title
;
 (4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
;
_journal_coeditor_code           BH4017
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161696
_journal_paper_doi               10.1107/S2414314616016965
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H36 N2 O2'
_chemical_formula_moiety         'C24 H36 N2 O2'
_chemical_formula_sum            'C24 H36 N2 O2'
_chemical_formula_weight         384.55
_chemical_name_systematic
(4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.327(6)
_cell_angle_beta                 82.242(6)
_cell_angle_gamma                63.248(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2589(9)
_cell_length_b                   8.3715(9)
_cell_length_c                   18.097(2)
_cell_measurement_reflns_used    5933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.5460
_cell_measurement_theta_min      2.4644
_cell_volume                     1106.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8388
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         71.556
_diffrn_reflns_theta_min         4.933
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0635P)^2^+0.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3242
_reflns_number_total             4075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1544438
_cod_database_fobs_code          1544438
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              1350
_shelx_res_checksum              69958