1-Methyl-3-(naphthalen-2-yl)cyclopentadiene
Michailidis, Melina; Bonitatibus Jr, Peter J.; IUCrData 8 (2023) x230856–; doi:10.1107/S2414314623008568

data_1570100
_publ_section_title
;
 1-Methyl-3-(naphthalen-2-yl)cyclopentadiene
;
_journal_coeditor_code           ZL4062
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230856
_journal_paper_doi               10.1107/S2414314623008568
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C16 H14'
_chemical_formula_moiety         'C16 H14'
_chemical_formula_sum            'C16 H14'
_chemical_formula_weight         206.27
_chemical_name_common
;
1-Methyl-3-(2-naphthyl)cyclopentadiene
;
_chemical_name_systematic
;
1-Methyl-3-(naphthalen-2-yl)cyclopentadiene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1769(4)
_cell_length_b                   5.8576(2)
_cell_length_c                   25.2717(7)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    108(3)
_cell_measurement_theta_max      76.0270
_cell_measurement_theta_min      3.4880
_cell_volume                     2246.66(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5-ac5-021 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-ac5-021 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      108(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8233
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.488
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0670P)^2^+1.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1781
_reflns_number_total             2043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4062.cif
_cod_data_source_block           I
_cod_database_code               1570100
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              70633
_shelx_res_checksum              88737