(1H-Benzodiazol-2-ylmethyl)diethylamine
Khamrang, Themmila; Kannan, A.; Hemamalini, Madhukar; Tahir, Muhammad Nawaz; Antony, G. Jerald Maria; Saravanan, Dhandayutham; IUCrData 9 (2024) x241006–; doi:10.1107/S241431462401006X

data_1572991
_publ_section_title
;
 (1H-Benzodiazol-2-ylmethyl)diethylamine
;
_journal_coeditor_code           HB4488
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x241006
_journal_paper_doi               10.1107/S241431462401006X
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C12 H17 N3'
_chemical_formula_moiety         'C12 H17 N3'
_chemical_formula_sum            'C12 H17 N3'
_chemical_formula_weight         203.28
_chemical_name_systematic
;
(1<i>H</i>-Benzodiazol-2-ylmethyl)diethylamine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9290(7)
_cell_length_b                   15.3027(15)
_cell_length_c                   10.0486(6)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      3.477
_cell_volume                     1219.25(18)
_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, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3304
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.655
_diffrn_reflns_theta_min         3.534
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.5778
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colouress
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.295
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.101
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 249 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                1138
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4488.cif
_cod_data_source_block           I
_cod_database_code               1572991
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              48318
_shelx_res_checksum              565