Crystal structure of 1-nitro-4-(trimethylsilylethynyl)naphthalene
Du, Jun; Moxey, Graeme J.; Acta Crystallographica Section E 71 (2015) o311–o312; doi:10.1107/S2056989015007173

data_2240635
_publ_section_title
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 Crystal structure of 1-nitro-4-(trimethylsilylethynyl)naphthalene
;
_journal_coeditor_code           XU5846
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o311
_journal_page_last               o312
_journal_paper_doi               10.1107/S2056989015007173
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H15 N O2 Si'
_chemical_formula_moiety         'C15 H15 N O2 Si'
_chemical_formula_sum            'C15 H15 N O2 Si'
_chemical_formula_weight         269.37
_chemical_name_systematic
;
1-Nitro-4-(trimethylsilylethynyl)naphthalene
;
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                100.242(9)
_cell_angle_beta                 99.698(9)
_cell_angle_gamma                107.127(12)
_cell_formula_units_Z            2
_cell_length_a                   6.9679(9)
_cell_length_b                   9.2425(12)
_cell_length_c                   11.7990(10)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.3390
_cell_measurement_theta_min      2.6070
_cell_volume                     694.62(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, EosS2)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived by Clark &
Reid (1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.2292
_exptl_crystal_size_mid          0.0717
_exptl_crystal_size_min          0.0352
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0415P)^2^+0.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2621
_reflns_number_total             3112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5846sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        694.62(15)
_cod_database_code               2240635
_cod_database_fobs_code          2240635
_shelx_hkl_checksum              19834
_shelx_res_checksum              94911