Naphthalene-1-carbaldehyde oxime
Green, Alexander R.; Owczarzak, Kendall K.; Thomas, Mallory; Olrogg, Garrett M.; Whitver, Ethan; Crescente, Joseph V.; Peters, Joshua; Doud, Cheyann M.; Storm, Mitchell M.; Fink, Kathryn D.; Bilotti, Caroline; Cardenas, Allan Jay; IUCrData 2 (2017) x171720–; doi:10.1107/S2414314617017205

data_1548801
_publ_section_title
;
 Naphthalene-1-carbaldehyde oxime
;
_journal_coeditor_code           HB4179
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171720
_journal_paper_doi               10.1107/S2414314617017205
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H9 N O'
_chemical_formula_moiety         'C11 H9 N O'
_chemical_formula_sum            'C11 H9 N O'
_chemical_formula_weight         171.20
_chemical_name_systematic        'Naphthalene-1-carbaldehyde oxime'
_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_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.0506(8)
_cell_length_b                   13.7423(18)
_cell_length_c                   20.886(3)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.321
_cell_measurement_theta_min      3.121
_cell_volume                     1736.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8745
_diffrn_reflns_theta_full        25.9981
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.3094
_exptl_crystal_description       needle
_exptl_crystal_F_000             720.3282
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.3956
_refine_diff_density_min         -0.4570
_refine_ls_abs_structure_details unk
_refine_ls_goodness_of_fit_ref   1.0362
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0362
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2106
_reflns_number_total             3390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4179sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1548801