#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003662
_publ_section_title
;
A Naphthalene-fused Tricyclic Orthoamide
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1345
_journal_page_last               1347
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallization from methanol'
_chemical_formula_moiety         'C17 H19 N3'
_chemical_formula_sum            'C17 H19 N3'
_chemical_formula_weight         265.34
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'IntTabIV; Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 136.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.166(1)
_cell_length_b                   8.588(1)
_cell_length_c                   18.382(1)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      7.6
_cell_volume                     2733.2
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2664
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         1901
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.9
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'weights: empirical parabolic, w = 1/(0.62-0.024F+0.008F^2^)^1/2^'
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1901
_reflns_number_total             2205
_reflns_observed_criterion       >3\s(F)
_[local]_cod_cif_authors_sg_H-M  'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '296+-1' was changed to
'296.0(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003662
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C1 .3084(2) .4150 -.0395(2) 3.9(3)
N2 .2987(1) .5527(4) -.0044(2) 3.9(3)
C3 .2686(2) .6816(5) -.0789(3) 4.7(4)
C4 .3260(2) .7194(5) -.0821(3) 4.6(3)
C5 .3412(2) .5736(5) -.1115(3) 4.6(4)
N6 .3652(2) .4419(4) -.0414(2) 3.9(3)
C7 .3705(2) .3030(5) -.0827(3) 5.3(4)
C8 .3872(3) .1563(5) -.0222(3) 6.1(5)
C9 .3286(3) .1420(5) -.0203(3) 5.6(5)
N10 .3294(2) .2830(4) .0249(2) 4.2(3)
C11 .3917(2) .3046(5) .1349(3) 3.8(3)
C12 .4379(2) .1848(5) .2040(3) 5.0(4)
C13 .4968(2) .2129(6) .3143(3) 5.3(4)
C14 .5085(2) .3560(6) .3535(3) 5.0(4)
C15 .4614(2) .4825(5) .2848(3) 4.2(3)
C16 .4706(2) .6325(6) .3230(3) 5.2(3)
C17 .4246(2) .7511(5) .2551(3) 5.4(5)
C18 .3678(2) .7284(5) .1452(3) 4.6(3)
C19 .3565(2) .5841(5) .1037(2) 3.7(3)
C20 .4027(2) .4565(5) .1736(2) 3.6(3)
C21 .1607(2) .2598(5) .3420(3) 4.1(2)
N22 .2080(2) .3913(4) .3702(2) 4.5(2)
C23 .1619(3) .5328(5) .3243(4) 5.7(5)
C24 .0981(3) .5191(5) .2050(4) 6.2(5)
C25 .0512(2) .3746(5) .1732(3) 5.5(4)
N26 .0998(2) .2346(4) .2271(2) 3.9(2)
C27 .0502(2) .1036(5) .1991(3) 4.6(3)
C28 .0961(2) -.0417(5) .2602(3) 4.7(3)
C29 .1583(2) -.0050(5) .3780(3) 5.2(4)
N30 .2072(2) .1226(4) .3992(2) 4.3(3)
C31 .2624(2) .0902(5) .4006(2) 4.0(2)
C32 .2943(2) -.0545(5) .4226(3) 5.4(3)
C33 .3512(2) -.0775(6) .4260(3) 6.5(5)
C34 .3754(2) .0373(6) .4058(3) 6.1(5)
C35 .3447(2) .1887(5) .3834(3) 4.9(3)
C36 .3686(2) .3145(7) .3625(3) 5.9(4)
C37 .3395(2) .4580(6) .3444(3) 6.0(5)
C38 .2848(2) .4879(5) .3444(3) 5.2(4)
C39 .2594(2) .3680(5) .3632(2) 4.1(2)
C40 .2881(2) .2165(5) .3814(2) 4.0(2)
H1 .259 .392 -.112 ?
H31 .261 .772 -.056 ?
H32 .219 .649 -.150 ?
H41 .375 .755 -.012 ?
H42 .305 .799 -.135 ?
H51 .382 .594 -.106 ?
H52 .294 .544 -.185 ?
H71 .412 .317 -.077 ?
H72 .321 .288 -.157 ?
H81 .439 .162 .051 ?
H82 .384 .063 -.057 ?
H91 .341 .050 .023 ?
H92 .277 .127 -.093 ?
H12 .430 .078 .177 ?
H13 .530 .125 .363 ?
H14 .550 .372 .430 ?
H16 .511 .650 .399 ?
H17 .431 .853 .283 ?
H18 .336 .815 .098 ?
H201 .135 .286 .363 ?
H231 .195 .623 .345 ?
H232 .139 .549 .350 ?
H241 .121 .514 .179 ?
H242 .065 .612 .175 ?
H251 .014 .362 .097 ?
H252 .023 .390 .191 ?
H271 .014 .083 .123 ?
H272 .021 .134 .214 ?
H281 .120 -.077 .239 ?
H282 .062 -.121 .245 ?
H291 .190 -.097 .418 ?
H292 .134 .028 .400 ?
H321 .277 -.141 .436 ?
H331 .374 -.180 .444 ?
H341 .414 .018 .406 ?
H361 .406 .299 .361 ?
H371 .357 .545 .331 ?
H381 .264 .595 .331 ?